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

C19H26O2 — CID 11119708

IUPAC(4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one
SMILESCOC1CC[C@@H]2CCCCCC(=O)[C@]2(c2ccccc2)C1
InChIInChI=1S/C19H26O2/c1-21-17-13-12-16-10-6-3-7-11-18(20)19(16,14-17)15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3/t16-,17?,19-/m0/s1
InChIKeyCTSDFGHYDRIYLE-VBIIVCKISA-N
MW286.41 g/mol
LogP4.27
Rot. Bonds2

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

(4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one (PubChem CID 11119708) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one.

Molecular Properties

Compound Name(4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one
PubChem CID11119708
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one
SMILESCOC1CC[C@@H]2CCCCCC(=O)[C@]2(c2ccccc2)C1
InChIInChI=1S/C19H26O2/c1-21-17-13-12-16-10-6-3-7-11-18(20)19(16,14-17)15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3/t16-,17?,19-/m0/s1
InChIKeyCTSDFGHYDRIYLE-VBIIVCKISA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one?
The IUPAC name of (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one (CID 11119708) is (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one.
What is the SMILES notation for (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one?
The canonical SMILES for (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one is COC1CC[C@@H]2CCCCCC(=O)[C@]2(c2ccccc2)C1.
What is the InChIKey of (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one?
The InChIKey is CTSDFGHYDRIYLE-VBIIVCKISA-N. The full InChI is InChI=1S/C19H26O2/c1-21-17-13-12-16-10-6-3-7-11-18(20)19(16,14-17)15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3/t16-,17?,19-/m0/s1.
What are the key properties of (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one?
(4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one has a molecular weight of 286.41 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one is sourced from PubChem (CID 11119708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).