(2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol

C20H32O — CID 44584411

IUPAC(2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol
SMILESCC(C)=C1[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O/c1-14(2)19-17-10-9-15(3)7-6-8-16(4)11-12-20(17,5)13-18(19)21/h7,11,17-18,21H,6,8-10,12-13H2,1-5H3/b15-7+,16-11+/t17-,18+,20-/m1/s1
InChIKeySUZJDBFYIMMCPP-CEEAILBXSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds

About (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol

(2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol (PubChem CID 44584411) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol.

Molecular Properties

Compound Name(2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol
PubChem CID44584411
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol
SMILESCC(C)=C1[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O/c1-14(2)19-17-10-9-15(3)7-6-8-16(4)11-12-20(17,5)13-18(19)21/h7,11,17-18,21H,6,8-10,12-13H2,1-5H3/b15-7+,16-11+/t17-,18+,20-/m1/s1
InChIKeySUZJDBFYIMMCPP-CEEAILBXSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
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 (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol?
The IUPAC name of (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol (CID 44584411) is (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol.
What is the SMILES notation for (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol?
The canonical SMILES for (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol is CC(C)=C1[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@]2(C)C[C@@H]1O.
What is the InChIKey of (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol?
The InChIKey is SUZJDBFYIMMCPP-CEEAILBXSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)19-17-10-9-15(3)7-6-8-16(4)11-12-20(17,5)13-18(19)21/h7,11,17-18,21H,6,8-10,12-13H2,1-5H3/b15-7+,16-11+/t17-,18+,20-/m1/s1.
What are the key properties of (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol?
(2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol has a molecular weight of 288.48 g/mol, XLogP of 5.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-ol is sourced from PubChem (CID 44584411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).