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

C20H36O — CID 162817401

IUPAC2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC=C1CCCC(C)CC[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1
InChIInChI=1S/C20H36O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h16-18,21H,1,6-14H2,2-5H3/t16?,17-,18+,20+/m1/s1
InChIKeyMPQZYYFISKOFRL-MNRYOPCGSA-N
MW292.51 g/mol
LogP5.73
Rot. Bonds1

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

2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol (PubChem CID 162817401) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol
PubChem CID162817401
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC=C1CCCC(C)CC[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1
InChIInChI=1S/C20H36O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h16-18,21H,1,6-14H2,2-5H3/t16?,17-,18+,20+/m1/s1
InChIKeyMPQZYYFISKOFRL-MNRYOPCGSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
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,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol (CID 162817401) is 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol is C=C1CCCC(C)CC[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1.
What is the InChIKey of 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The InChIKey is MPQZYYFISKOFRL-MNRYOPCGSA-N. The full InChI is InChI=1S/C20H36O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h16-18,21H,1,6-14H2,2-5H3/t16?,17-,18+,20+/m1/s1.
What are the key properties of 2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
2-[(1R,3aS,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol has a molecular weight of 292.51 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,12aS)-3a,6-dimethyl-10-methylidene-1,2,3,4,5,6,7,8,9,11,12,12a-dodecahydrocyclopenta[11]annulen-1-yl]propan-2-ol is sourced from PubChem (CID 162817401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).