(3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol

C20H32O — CID 171119632

IUPAC(3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol
SMILESC=C1CC/C=C(\C)C[C@@H](O)C2=C(C(C)C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)13-18(21)19(17)20/h8,14,18,21H,3,6-7,9-13H2,1-2,4-5H3/b16-8+/t18-,20-/m1/s1
InChIKeyVCHJFZOXKFCMJG-PTJWRWIXSA-N
MW288.47 g/mol
LogP5.57
Rot. Bonds1

About (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol

(3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol (PubChem CID 171119632) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol.

Molecular Properties

Compound Name(3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol
PubChem CID171119632
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol
SMILESC=C1CC/C=C(\C)C[C@@H](O)C2=C(C(C)C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)13-18(21)19(17)20/h8,14,18,21H,3,6-7,9-13H2,1-2,4-5H3/b16-8+/t18-,20-/m1/s1
InChIKeyVCHJFZOXKFCMJG-PTJWRWIXSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol?
The IUPAC name of (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol (CID 171119632) is (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol.
What is the SMILES notation for (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol?
The canonical SMILES for (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol is C=C1CC/C=C(\C)C[C@@H](O)C2=C(C(C)C)CC[C@@]2(C)CC1.
What is the InChIKey of (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol?
The InChIKey is VCHJFZOXKFCMJG-PTJWRWIXSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)13-18(21)19(17)20/h8,14,18,21H,3,6-7,9-13H2,1-2,4-5H3/b16-8+/t18-,20-/m1/s1.
What are the key properties of (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol?
(3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol has a molecular weight of 288.47 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9E,12R)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol is sourced from PubChem (CID 171119632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).