(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

C21H28O4 — CID 163032863

IUPAC(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
SMILESC=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)C(C)C)=C(O)[C@](C)(C[C@H]2C1(C)C)C3=O
InChIInChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,23H,1,8-9H2,2-7H3/t12-,13-,20-,21-/m0/s1
InChIKeyWBAVIIHCFULVRM-GETUCHRZSA-N
MW344.45 g/mol
LogP3.81
Rot. Bonds3

About (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

(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 (PubChem CID 163032863) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163032863
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(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
SMILESC=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)C(C)C)=C(O)[C@](C)(C[C@H]2C1(C)C)C3=O
InChIInChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,23H,1,8-9H2,2-7H3/t12-,13-,20-,21-/m0/s1
InChIKeyWBAVIIHCFULVRM-GETUCHRZSA-N
XLogP3.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 10993379
(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
3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione
CID 74340851
(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
acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 72943796
(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
(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl 3-methylbutanoate
CID 155250138
(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
CID 101334318
2,4,4-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 154599837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)C(C)C)=C(O)[C@](C)(C[C@H]2C1(C)C)C3=O.
What is the InChIKey of (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?
The InChIKey is WBAVIIHCFULVRM-GETUCHRZSA-N. The full InChI is InChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,23H,1,8-9H2,2-7H3/t12-,13-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163032863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).