(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

C21H30O5 — CID 10861378

IUPAC(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
SMILESCC(C)C(=O)C1=C(O)[C@@]2(C)C[C@H]3C(C)(C)[C@H](C(C)(C)O)C[C@]3(C1=O)C2=O
InChIInChI=1S/C21H30O5/c1-10(2)14(22)13-15(23)20(7)8-12-18(3,4)11(19(5,6)26)9-21(12,16(13)24)17(20)25/h10-12,23,26H,8-9H2,1-7H3/t11-,12+,20-,21+/m1/s1
InChIKeyCFHAUVDSEYXYMD-DGWQTREISA-N
MW362.47 g/mol
LogP3.01
Rot. Bonds3

About (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

(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 (PubChem CID 10861378) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10861378
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(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
SMILESCC(C)C(=O)C1=C(O)[C@@]2(C)C[C@H]3C(C)(C)[C@H](C(C)(C)O)C[C@]3(C1=O)C2=O
InChIInChI=1S/C21H30O5/c1-10(2)14(22)13-15(23)20(7)8-12-18(3,4)11(19(5,6)26)9-21(12,16(13)24)17(20)25/h10-12,23,26H,8-9H2,1-7H3/t11-,12+,20-,21+/m1/s1
InChIKeyCFHAUVDSEYXYMD-DGWQTREISA-N
XLogP3.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)C1=C(O)[C@@]2(C)C[C@H]3C(C)(C)[C@H](C(C)(C)O)C[C@]3(C1=O)C2=O.
What is the InChIKey of (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?
The InChIKey is CFHAUVDSEYXYMD-DGWQTREISA-N. The full InChI is InChI=1S/C21H30O5/c1-10(2)14(22)13-15(23)20(7)8-12-18(3,4)11(19(5,6)26)9-21(12,16(13)24)17(20)25/h10-12,23,26H,8-9H2,1-7H3/t11-,12+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10861378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).