(3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one

C14H22O2 — CID 15475314

IUPAC(3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
SMILESC[C@H]1CC[C@H](C)[C@H]2CC[C@](C)(O)/C2=C/C1=O
InChIInChI=1S/C14H22O2/c1-9-4-5-10(2)13(15)8-12-11(9)6-7-14(12,3)16/h8-11,16H,4-7H2,1-3H3/b12-8+/t9-,10-,11+,14-/m0/s1
InChIKeyRUGUESBOXSHDTF-GJXCQEEASA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds

About (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one

(3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one (PubChem CID 15475314) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one.

Molecular Properties

Compound Name(3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
PubChem CID15475314
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
SMILESC[C@H]1CC[C@H](C)[C@H]2CC[C@](C)(O)/C2=C/C1=O
InChIInChI=1S/C14H22O2/c1-9-4-5-10(2)13(15)8-12-11(9)6-7-14(12,3)16/h8-11,16H,4-7H2,1-3H3/b12-8+/t9-,10-,11+,14-/m0/s1
InChIKeyRUGUESBOXSHDTF-GJXCQEEASA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The IUPAC name of (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one (CID 15475314) is (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one.
What is the SMILES notation for (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The canonical SMILES for (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one is C[C@H]1CC[C@H](C)[C@H]2CC[C@](C)(O)/C2=C/C1=O.
What is the InChIKey of (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The InChIKey is RUGUESBOXSHDTF-GJXCQEEASA-N. The full InChI is InChI=1S/C14H22O2/c1-9-4-5-10(2)13(15)8-12-11(9)6-7-14(12,3)16/h8-11,16H,4-7H2,1-3H3/b12-8+/t9-,10-,11+,14-/m0/s1.
What are the key properties of (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
(3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one is sourced from PubChem (CID 15475314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).