(1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol

C20H32O — CID 162819124

IUPAC(1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol
SMILESC=C(C)[C@@]1(O)CC[C@@]2(C)CC=C(C)CC/C=C(\C)CC[C@@H]21
InChIInChI=1S/C20H32O/c1-15(2)20(21)14-13-19(5)12-11-17(4)8-6-7-16(3)9-10-18(19)20/h7,11,18,21H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11?/t18-,19+,20-/m0/s1
InChIKeyNUHPZDOCKJPIPC-DGEQBQHOSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds1

About (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol

(1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol (PubChem CID 162819124) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol.

Molecular Properties

Compound Name(1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol
PubChem CID162819124
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol
SMILESC=C(C)[C@@]1(O)CC[C@@]2(C)CC=C(C)CC/C=C(\C)CC[C@@H]21
InChIInChI=1S/C20H32O/c1-15(2)20(21)14-13-19(5)12-11-17(4)8-6-7-16(3)9-10-18(19)20/h7,11,18,21H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11?/t18-,19+,20-/m0/s1
InChIKeyNUHPZDOCKJPIPC-DGEQBQHOSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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'}

Analyze (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
The IUPAC name of (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol (CID 162819124) is (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol.
What is the SMILES notation for (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
The canonical SMILES for (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol is C=C(C)[C@@]1(O)CC[C@@]2(C)CC=C(C)CC/C=C(\C)CC[C@@H]21.
What is the InChIKey of (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
The InChIKey is NUHPZDOCKJPIPC-DGEQBQHOSA-N. The full InChI is InChI=1S/C20H32O/c1-15(2)20(21)14-13-19(5)12-11-17(4)8-6-7-16(3)9-10-18(19)20/h7,11,18,21H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11?/t18-,19+,20-/m0/s1.
What are the key properties of (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
(1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol has a molecular weight of 288.48 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol is sourced from PubChem (CID 162819124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).