(3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one

C20H30O2 — CID 91666651

IUPAC(3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(/CO)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-14(2)19-17-9-8-15(3)6-5-7-16(13-21)10-11-20(17,4)12-18(19)22/h6,10,17,21H,5,7-9,11-13H2,1-4H3/b15-6+,16-10+/t17-,20-/m1/s1
InChIKeyJLKSHNNVSIGPPD-AUOUMWCZSA-N
MW302.46 g/mol
LogP4.75
Rot. Bonds1

About (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one

(3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one (PubChem CID 91666651) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one.

Molecular Properties

Compound Name(3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
PubChem CID91666651
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(/CO)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-14(2)19-17-9-8-15(3)6-5-7-16(13-21)10-11-20(17,4)12-18(19)22/h6,10,17,21H,5,7-9,11-13H2,1-4H3/b15-6+,16-10+/t17-,20-/m1/s1
InChIKeyJLKSHNNVSIGPPD-AUOUMWCZSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
The IUPAC name of (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one (CID 91666651) is (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one.
What is the SMILES notation for (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
The canonical SMILES for (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(/CO)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
The InChIKey is JLKSHNNVSIGPPD-AUOUMWCZSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)19-17-9-8-15(3)6-5-7-16(13-21)10-11-20(17,4)12-18(19)22/h6,10,17,21H,5,7-9,11-13H2,1-4H3/b15-6+,16-10+/t17-,20-/m1/s1.
What are the key properties of (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?
(3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E,9E,12aS)-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one is sourced from PubChem (CID 91666651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).