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

C20H32O2 — CID 163113530

IUPAC(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol
SMILESC=C1CC/C=C(\C)C[C@@H](O)[C@@H]2C(C(C)(C)O)=CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8,10,17-18,21-22H,1,6-7,9,11-13H2,2-5H3/b15-8+/t17-,18+,20-/m1/s1
InChIKeySMJGGEBBGUMUQC-PLLMSKFTSA-N
MW304.47 g/mol
LogP4.54
Rot. Bonds1

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

(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol (PubChem CID 163113530) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol.

Molecular Properties

Compound Name(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol
PubChem CID163113530
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol
SMILESC=C1CC/C=C(\C)C[C@@H](O)[C@@H]2C(C(C)(C)O)=CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8,10,17-18,21-22H,1,6-7,9,11-13H2,2-5H3/b15-8+/t17-,18+,20-/m1/s1
InChIKeySMJGGEBBGUMUQC-PLLMSKFTSA-N
XLogP4.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol?
The IUPAC name of (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol (CID 163113530) is (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol.
What is the SMILES notation for (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol?
The canonical SMILES for (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol is C=C1CC/C=C(\C)C[C@@H](O)[C@@H]2C(C(C)(C)O)=CC[C@@]2(C)CC1.
What is the InChIKey of (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol?
The InChIKey is SMJGGEBBGUMUQC-PLLMSKFTSA-N. The full InChI is InChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8,10,17-18,21-22H,1,6-7,9,11-13H2,2-5H3/b15-8+/t17-,18+,20-/m1/s1.
What are the key properties of (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol?
(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol has a molecular weight of 304.47 g/mol, XLogP of 4.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol is sourced from PubChem (CID 163113530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).