(4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one

C20H28O2 — CID 10828100

IUPAC(4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one
SMILESCOC1CC[C@@H]2CCCCCCC(=O)[C@]2(c2ccccc2)C1
InChIInChI=1S/C20H28O2/c1-22-18-14-13-17-11-5-2-3-8-12-19(21)20(17,15-18)16-9-6-4-7-10-16/h4,6-7,9-10,17-18H,2-3,5,8,11-15H2,1H3/t17-,18?,20-/m0/s1
InChIKeyDBLQPKOSQQTXKH-DXCJPMOASA-N
MW300.44 g/mol
LogP4.66
Rot. Bonds2

About (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one

(4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one (PubChem CID 10828100) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one.

Molecular Properties

Compound Name(4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one
PubChem CID10828100
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one
SMILESCOC1CC[C@@H]2CCCCCCC(=O)[C@]2(c2ccccc2)C1
InChIInChI=1S/C20H28O2/c1-22-18-14-13-17-11-5-2-3-8-12-19(21)20(17,15-18)16-9-6-4-7-10-16/h4,6-7,9-10,17-18H,2-3,5,8,11-15H2,1H3/t17-,18?,20-/m0/s1
InChIKeyDBLQPKOSQQTXKH-DXCJPMOASA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one?
The IUPAC name of (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one (CID 10828100) is (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one.
What is the SMILES notation for (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one?
The canonical SMILES for (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one is COC1CC[C@@H]2CCCCCCC(=O)[C@]2(c2ccccc2)C1.
What is the InChIKey of (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one?
The InChIKey is DBLQPKOSQQTXKH-DXCJPMOASA-N. The full InChI is InChI=1S/C20H28O2/c1-22-18-14-13-17-11-5-2-3-8-12-19(21)20(17,15-18)16-9-6-4-7-10-16/h4,6-7,9-10,17-18H,2-3,5,8,11-15H2,1H3/t17-,18?,20-/m0/s1.
What are the key properties of (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one?
(4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one has a molecular weight of 300.44 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one is sourced from PubChem (CID 10828100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).