(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one

C22H22O2 — CID 11726899

IUPAC(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1
InChIInChI=1S/C22H22O2/c1-24-20-9-10-21-17(13-20)7-8-18-14-19(23)11-12-22(18,21)15-16-5-3-2-4-6-16/h2-6,9-10,13-14H,7-8,11-12,15H2,1H3/t22-/m0/s1
InChIKeyCDXXFXPTTWOXBC-QFIPXVFZSA-N
MW318.42 g/mol
LogP4.41
Rot. Bonds3

About (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one

(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 11726899) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID11726899
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1
InChIInChI=1S/C22H22O2/c1-24-20-9-10-21-17(13-20)7-8-18-14-19(23)11-12-22(18,21)15-16-5-3-2-4-6-16/h2-6,9-10,13-14H,7-8,11-12,15H2,1H3/t22-/m0/s1
InChIKeyCDXXFXPTTWOXBC-QFIPXVFZSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one
CID 68581265
5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one
CID 157194306
(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68835490
(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine
CID 166832905
7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 157082028
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297
(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68857927
1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one
CID 70982269
6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033872
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one (CID 11726899) is (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one is COc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1.
What is the InChIKey of (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is CDXXFXPTTWOXBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22O2/c1-24-20-9-10-21-17(13-20)7-8-18-14-19(23)11-12-22(18,21)15-16-5-3-2-4-6-16/h2-6,9-10,13-14H,7-8,11-12,15H2,1H3/t22-/m0/s1.
What are the key properties of (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one?
(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 318.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 11726899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).