(2R,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 23427741

IUPAC(2R,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](O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
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-UURRLYPDSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds

About (2R,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

(2R,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 23427741) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2R,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(2R,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 CID23427741
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2R,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](O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
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-UURRLYPDSA-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 (2R,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 (2R,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 23427741) is (2R,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 (2R,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 (2R,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](O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of (2R,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-UURRLYPDSA-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 (2R,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?
(2R,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 (2R,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 23427741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).