2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol

C21H32O — CID 171120918

IUPAC2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC=C1C[C@]2(C)C/C=C(\C)CC/C=C(\C)C/C=C\2[C@@H]1C(C)(C)O
InChIInChI=1S/C21H32O/c1-15-8-7-9-16(2)12-13-21(6)14-17(3)19(20(4,5)22)18(21)11-10-15/h8,11-12,19,22H,3,7,9-10,13-14H2,1-2,4-6H3/b15-8+,16-12+,18-11-/t19-,21+/m1/s1
InChIKeyISJCQOQKSMBDJU-IXLYASROSA-N
MW300.49 g/mol
LogP5.73
Rot. Bonds1

About 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol

2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol (PubChem CID 171120918) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol
PubChem CID171120918
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC=C1C[C@]2(C)C/C=C(\C)CC/C=C(\C)C/C=C\2[C@@H]1C(C)(C)O
InChIInChI=1S/C21H32O/c1-15-8-7-9-16(2)12-13-21(6)14-17(3)19(20(4,5)22)18(21)11-10-15/h8,11-12,19,22H,3,7,9-10,13-14H2,1-2,4-6H3/b15-8+,16-12+,18-11-/t19-,21+/m1/s1
InChIKeyISJCQOQKSMBDJU-IXLYASROSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol with MolForge

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Related Compounds

(1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
CID 162880610
(1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 24798693
4,8,15,15-tetramethyl-12-methylidenebicyclo[9.3.1]pentadeca-3,7-dien-1-ol
CID 162893224
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(3E,7E)-3,7-dimethyl-11-methylidenecycloundeca-3,7-dien-1-ol
CID 25209926
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-10-ol
CID 162863170
2-[(3E,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
CID 101418223
2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol
CID 6443020
(1R,3aR,9Z,12Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione
CID 11055700
(1R,2R,6E,10R)-7,11,11-trimethyl-3-methylidenebicyclo[8.1.0]undec-6-en-2-ol
CID 14607006
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522
[(1R,5Z,9R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methanol
CID 91747230

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol (CID 171120918) is 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol is C=C1C[C@]2(C)C/C=C(\C)CC/C=C(\C)C/C=C\2[C@@H]1C(C)(C)O.
What is the InChIKey of 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The InChIKey is ISJCQOQKSMBDJU-IXLYASROSA-N. The full InChI is InChI=1S/C21H32O/c1-15-8-7-9-16(2)12-13-21(6)14-17(3)19(20(4,5)22)18(21)11-10-15/h8,11-12,19,22H,3,7,9-10,13-14H2,1-2,4-6H3/b15-8+,16-12+,18-11-/t19-,21+/m1/s1.
What are the key properties of 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol has a molecular weight of 300.49 g/mol, XLogP of 5.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,5E,9E,12Z)-3a,6,10-trimethyl-2-methylidene-1,3,4,7,8,11-hexahydrocyclopenta[11]annulen-1-yl]propan-2-ol is sourced from PubChem (CID 171120918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).