(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one

C14H20O2 — CID 10036416

IUPAC(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
SMILESC=C1C[C@]2(O)CCCC[C@@]23CCC(=O)C[C@@H]13
InChIInChI=1S/C14H20O2/c1-10-9-14(16)6-3-2-5-13(14)7-4-11(15)8-12(10)13/h12,16H,1-9H2/t12-,13-,14+/m0/s1
InChIKeyURTRTOHFGYYVLB-MELADBBJSA-N
MW220.31 g/mol
LogP2.61
Rot. Bonds

About (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one

(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one (PubChem CID 10036416) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one.

Molecular Properties

Compound Name(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
PubChem CID10036416
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
SMILESC=C1C[C@]2(O)CCCC[C@@]23CCC(=O)C[C@@H]13
InChIInChI=1S/C14H20O2/c1-10-9-14(16)6-3-2-5-13(14)7-4-11(15)8-12(10)13/h12,16H,1-9H2/t12-,13-,14+/m0/s1
InChIKeyURTRTOHFGYYVLB-MELADBBJSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.61
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 (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
The IUPAC name of (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one (CID 10036416) is (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one.
What is the SMILES notation for (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
The canonical SMILES for (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one is C=C1C[C@]2(O)CCCC[C@@]23CCC(=O)C[C@@H]13.
What is the InChIKey of (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
The InChIKey is URTRTOHFGYYVLB-MELADBBJSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-9-14(16)6-3-2-5-13(14)7-4-11(15)8-12(10)13/h12,16H,1-9H2/t12-,13-,14+/m0/s1.
What are the key properties of (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one has a molecular weight of 220.31 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one is sourced from PubChem (CID 10036416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).