(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one

C20H30O2 — CID 637129

IUPAC(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
SMILESC/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-13(2)17-12-19(22)20(5)9-8-15(4)11-16(21)10-14(3)6-7-18(17)20/h8,10,12-13,16,18,21H,6-7,9,11H2,1-5H3/b14-10+,15-8+/t16-,18-,20+/m1/s1
InChIKeyHQCVRJOFBONDTQ-BZVGYOAPSA-N
MW302.46 g/mol
LogP4.60
Rot. Bonds1

About (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one

(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one (PubChem CID 637129) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one.

Molecular Properties

Compound Name(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
PubChem CID637129
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
SMILESC/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-13(2)17-12-19(22)20(5)9-8-15(4)11-16(21)10-14(3)6-7-18(17)20/h8,10,12-13,16,18,21H,6-7,9,11H2,1-5H3/b14-10+,15-8+/t16-,18-,20+/m1/s1
InChIKeyHQCVRJOFBONDTQ-BZVGYOAPSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The IUPAC name of (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one (CID 637129) is (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one.
What is the SMILES notation for (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The canonical SMILES for (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one is C/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1.
What is the InChIKey of (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
The InChIKey is HQCVRJOFBONDTQ-BZVGYOAPSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)17-12-19(22)20(5)9-8-15(4)11-16(21)10-14(3)6-7-18(17)20/h8,10,12-13,16,18,21H,6-7,9,11H2,1-5H3/b14-10+,15-8+/t16-,18-,20+/m1/s1.
What are the key properties of (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one?
(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one is sourced from PubChem (CID 637129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).