(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione

C62H88O18 — CID 158979466

IUPAC(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione
SMILESCC(C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O.CC(C)CC(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O.CCC(C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O
InChIInChI=1S/2C21H30O6.C20H28O6/c1-10(2)7-11(22)15-16(24)20-9-13(19(5,6)26)18(3,4)12(20)8-14(23)21(20,27)17(15)25;1-7-10(2)15(23)14-16(24)20-9-12(19(5,6)26)18(3,4)11(20)8-13(22)21(20,27)17(14)25;1-9(2)14(22)13-15(23)19-8-11(18(5,6)25)17(3,4)10(19)7-12(21)20(19,26)16(13)24/h10,12-13,24,26-27H,7-9H2,1-6H3;10-12,24,26-27H,7-9H2,1-6H3;9-11,23,25-26H,7-8H2,1-6H3/t12-,13-,20+,21+;10?,11-,12-,20+,21+;10-,11-,19+,20+/m000/s1
InChIKeyYAKQBSIDHZRCQB-QJFXBZDUSA-N
MW1121.37 g/mol
LogP5.97
Rot. Bonds11

About (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione

(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione (PubChem CID 158979466) has the molecular formula C62H88O18 and a molecular weight of 1121.37 g/mol. Its IUPAC name is (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione.

Molecular Properties

Compound Name(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione
PubChem CID158979466
Molecular FormulaC62H88O18
Molecular Weight1121.37 g/mol
Exact Mass1120.60
IUPAC Name(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione
SMILESCC(C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O.CC(C)CC(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O.CCC(C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O
InChIInChI=1S/2C21H30O6.C20H28O6/c1-10(2)7-11(22)15-16(24)20-9-13(19(5,6)26)18(3,4)12(20)8-14(23)21(20,27)17(15)25;1-7-10(2)15(23)14-16(24)20-9-12(19(5,6)26)18(3,4)11(20)8-13(22)21(20,27)17(14)25;1-9(2)14(22)13-15(23)19-8-11(18(5,6)25)17(3,4)10(19)7-12(21)20(19,26)16(13)24/h10,12-13,24,26-27H,7-9H2,1-6H3;10-12,24,26-27H,7-9H2,1-6H3;9-11,23,25-26H,7-8H2,1-6H3/t12-,13-,20+,21+;10?,11-,12-,20+,21+;10-,11-,19+,20+/m000/s1
InChIKeyYAKQBSIDHZRCQB-QJFXBZDUSA-N
XLogP5.97
TPSA335.70 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.37
LogP ≤ 55.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione with MolForge

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Related Compounds

(1R,3R,5S,7R)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10861378
(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 126550261
(1R,3S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163032863
(3S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10246917
4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CID 101458574
(1S,5S)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101491236
(3R)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101473446
(4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one
CID 163033939
(4S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopent-2-en-1-one
CID 59356149
(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione
CID 162928854
lithium (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one
CID 56967772
2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one
CID 143883045

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione?
The IUPAC name of (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione (CID 158979466) is (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione.
What is the SMILES notation for (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione?
The canonical SMILES for (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione is CC(C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O.CC(C)CC(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O.CCC(C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)O)C(C)(C)[C@@H]2CC(=O)[C@@]3(O)C1=O.
What is the InChIKey of (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione?
The InChIKey is YAKQBSIDHZRCQB-QJFXBZDUSA-N. The full InChI is InChI=1S/2C21H30O6.C20H28O6/c1-10(2)7-11(22)15-16(24)20-9-13(19(5,6)26)18(3,4)12(20)8-14(23)21(20,27)17(15)25;1-7-10(2)15(23)14-16(24)20-9-12(19(5,6)26)18(3,4)11(20)8-13(22)21(20,27)17(14)25;1-9(2)14(22)13-15(23)19-8-11(18(5,6)25)17(3,4)10(19)7-12(21)20(19,26)16(13)24/h10,12-13,24,26-27H,7-9H2,1-6H3;10-12,24,26-27H,7-9H2,1-6H3;9-11,23,25-26H,7-8H2,1-6H3/t12-,13-,20+,21+;10?,11-,12-,20+,21+;10-,11-,19+,20+/m000/s1.
What are the key properties of (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione?
(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione has a molecular weight of 1121.37 g/mol, XLogP of 5.97, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione;(1R,5R,8S,10S)-2,5-dihydroxy-10-(2-hydroxypropan-2-yl)-9,9-dimethyl-3-(2-methylpropanoyl)tricyclo[6.3.0.01,5]undec-2-ene-4,6-dione is sourced from PubChem (CID 158979466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).