6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C25H30O2S — CID 10000739

IUPAC6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1C)C(=O)CC1C2(C)CCC(Sc2ccccc2)C1(C)C
InChIInChI=1S/C25H30O2S/c1-16-13-18-19(14-21(16)27-5)25(4)12-11-23(28-17-9-7-6-8-10-17)24(2,3)22(25)15-20(18)26/h6-10,13-14,22-23H,11-12,15H2,1-5H3
InChIKeyNRUUQXZCVWKZOB-UHFFFAOYSA-N
MW394.58 g/mol
LogP6.44
Rot. Bonds3

About 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 10000739) has the molecular formula C25H30O2S and a molecular weight of 394.58 g/mol. Its IUPAC name is 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID10000739
Molecular FormulaC25H30O2S
Molecular Weight394.58 g/mol
Exact Mass394.20
IUPAC Name6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1C)C(=O)CC1C2(C)CCC(Sc2ccccc2)C1(C)C
InChIInChI=1S/C25H30O2S/c1-16-13-18-19(14-21(16)27-5)25(4)12-11-23(28-17-9-7-6-8-10-17)24(2,3)22(25)15-20(18)26/h6-10,13-14,22-23H,11-12,15H2,1-5H3
InChIKeyNRUUQXZCVWKZOB-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Related Compounds

(2R,4aS,10aR)-2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 100854503
2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 14191448
(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile
CID 10837497
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
(11R,15R)-15-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6-tetraen-9-one
CID 162895840
5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene
CID 134982595
(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 10804337
6,7-dimethoxy-1-phenylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 112511948
[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
CID 95561924
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
1,5-dimethoxy-2-methyl-4-phenylsulfanylbenzene
CID 10515507

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 10000739) is 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is COc1cc2c(cc1C)C(=O)CC1C2(C)CCC(Sc2ccccc2)C1(C)C.
What is the InChIKey of 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is NRUUQXZCVWKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2S/c1-16-13-18-19(14-21(16)27-5)25(4)12-11-23(28-17-9-7-6-8-10-17)24(2,3)22(25)15-20(18)26/h6-10,13-14,22-23H,11-12,15H2,1-5H3.
What are the key properties of 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 394.58 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 10000739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).