(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one

C14H22O — CID 92524029

IUPAC(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one
SMILESO=C1CCCC=C[C@@H]2CCCCCC[C@H]12
InChIInChI=1S/C14H22O/c15-14-11-7-3-5-9-12-8-4-1-2-6-10-13(12)14/h5,9,12-13H,1-4,6-8,10-11H2/t12-,13-/m0/s1
InChIKeyBAVDMPWGFXWXKT-STQMWFEESA-N
MW206.33 g/mol
LogP3.88
Rot. Bonds

About (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one

(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one (PubChem CID 92524029) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one.

Molecular Properties

Compound Name(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one
PubChem CID92524029
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one
SMILESO=C1CCCC=C[C@@H]2CCCCCC[C@H]12
InChIInChI=1S/C14H22O/c15-14-11-7-3-5-9-12-8-4-1-2-6-10-13(12)14/h5,9,12-13H,1-4,6-8,10-11H2/t12-,13-/m0/s1
InChIKeyBAVDMPWGFXWXKT-STQMWFEESA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one?
The IUPAC name of (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one (CID 92524029) is (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one.
What is the SMILES notation for (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one?
The canonical SMILES for (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one is O=C1CCCC=C[C@@H]2CCCCCC[C@H]12.
What is the InChIKey of (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one?
The InChIKey is BAVDMPWGFXWXKT-STQMWFEESA-N. The full InChI is InChI=1S/C14H22O/c15-14-11-7-3-5-9-12-8-4-1-2-6-10-13(12)14/h5,9,12-13H,1-4,6-8,10-11H2/t12-,13-/m0/s1.
What are the key properties of (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one?
(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one is sourced from PubChem (CID 92524029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).