(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol

C17H30O2 — CID 134906146

IUPAC(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol
SMILESCC(C)(C)O[C@H]1CCC/C2=C/CCC(O)CC[C@@]21C
InChIInChI=1S/C17H30O2/c1-16(2,3)19-15-10-6-8-13-7-5-9-14(18)11-12-17(13,15)4/h7,14-15,18H,5-6,8-12H2,1-4H3/b13-7-/t14?,15-,17-/m0/s1
InChIKeyVODYIIXWWALVQI-XSIJCJHFSA-N
MW266.42 g/mol
LogP4.22
Rot. Bonds1

About (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol

(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol (PubChem CID 134906146) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol.

Molecular Properties

Compound Name(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol
PubChem CID134906146
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol
SMILESCC(C)(C)O[C@H]1CCC/C2=C/CCC(O)CC[C@@]21C
InChIInChI=1S/C17H30O2/c1-16(2,3)19-15-10-6-8-13-7-5-9-14(18)11-12-17(13,15)4/h7,14-15,18H,5-6,8-12H2,1-4H3/b13-7-/t14?,15-,17-/m0/s1
InChIKeyVODYIIXWWALVQI-XSIJCJHFSA-N
XLogP4.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol?
The IUPAC name of (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol (CID 134906146) is (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol.
What is the SMILES notation for (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol?
The canonical SMILES for (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol is CC(C)(C)O[C@H]1CCC/C2=C/CCC(O)CC[C@@]21C.
What is the InChIKey of (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol?
The InChIKey is VODYIIXWWALVQI-XSIJCJHFSA-N. The full InChI is InChI=1S/C17H30O2/c1-16(2,3)19-15-10-6-8-13-7-5-9-14(18)11-12-17(13,15)4/h7,14-15,18H,5-6,8-12H2,1-4H3/b13-7-/t14?,15-,17-/m0/s1.
What are the key properties of (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol?
(4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol has a molecular weight of 266.42 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,10Z)-4a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9-octahydro-1H-benzo[8]annulen-7-ol is sourced from PubChem (CID 134906146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).