(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene

C19H22O2S — CID 98683032

IUPAC(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
SMILESCOc1ccc([C@@H]2O[C@H]3CCCC[C@@H]3c3sc(C)cc32)cc1
InChIInChI=1S/C19H22O2S/c1-12-11-16-18(13-7-9-14(20-2)10-8-13)21-17-6-4-3-5-15(17)19(16)22-12/h7-11,15,17-18H,3-6H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyZOQNJVDNPLBKAE-SZMVWBNQSA-N
MW314.45 g/mol
LogP5.21
Rot. Bonds2

About (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene

(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene (PubChem CID 98683032) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene.

Molecular Properties

Compound Name(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
PubChem CID98683032
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
SMILESCOc1ccc([C@@H]2O[C@H]3CCCC[C@@H]3c3sc(C)cc32)cc1
InChIInChI=1S/C19H22O2S/c1-12-11-16-18(13-7-9-14(20-2)10-8-13)21-17-6-4-3-5-15(17)19(16)22-12/h7-11,15,17-18H,3-6H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyZOQNJVDNPLBKAE-SZMVWBNQSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(4aR,6R,10bR)-6-(2,5-dimethoxyphenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 7357039
methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
CID 7359699
(2R,3aR,7aR)-2-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 10944319
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
(4aS,6S,10bS)-8,9-dimethoxy-6-(3,4,5-trimethoxyphenyl)-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11943663
1-cyclohexyl-4-(4-methoxyphenyl)benzene;ethene
CID 144983864
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717
(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11899610
6-dibenzofuran-2-yl-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 5305593
6-methoxy-10-(4-methoxyphenyl)-9-methyl-1,2,3,4,4a,10a-hexahydrophenanthrene
CID 66652038

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The IUPAC name of (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene (CID 98683032) is (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene.
What is the SMILES notation for (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The canonical SMILES for (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene is COc1ccc([C@@H]2O[C@H]3CCCC[C@@H]3c3sc(C)cc32)cc1.
What is the InChIKey of (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The InChIKey is ZOQNJVDNPLBKAE-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H22O2S/c1-12-11-16-18(13-7-9-14(20-2)10-8-13)21-17-6-4-3-5-15(17)19(16)22-12/h7-11,15,17-18H,3-6H2,1-2H3/t15-,17-,18-/m0/s1.
What are the key properties of (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene has a molecular weight of 314.45 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene is sourced from PubChem (CID 98683032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).