(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene

C20H24O4S — CID 7357398

IUPAC(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
SMILESCOc1cc([C@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc(OC)c1OC
InChIInChI=1S/C20H24O4S/c1-21-16-10-12(11-17(22-2)19(16)23-3)18-14-8-9-25-20(14)13-6-4-5-7-15(13)24-18/h8-11,13,15,18H,4-7H2,1-3H3/t13-,15+,18+/m0/s1
InChIKeyMKYPUXHLVJDKEN-JCKWVBRZSA-N
MW360.48 g/mol
LogP4.92
Rot. Bonds4

About (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene

(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene (PubChem CID 7357398) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene.

Molecular Properties

Compound Name(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
PubChem CID7357398
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
SMILESCOc1cc([C@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc(OC)c1OC
InChIInChI=1S/C20H24O4S/c1-21-16-10-12(11-17(22-2)19(16)23-3)18-14-8-9-25-20(14)13-6-4-5-7-15(13)24-18/h8-11,13,15,18H,4-7H2,1-3H3/t13-,15+,18+/m0/s1
InChIKeyMKYPUXHLVJDKEN-JCKWVBRZSA-N
XLogP4.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11943663
(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
CID 98683032
(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
methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
CID 7359699
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CID 7357039
3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
CID 40823514
(2S,5R)-2-methyl-5-(3,4,5-trimethoxyphenyl)oxolane
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(2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane
CID 101488058
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
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2-ethyl-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78334730

Frequently Asked Questions

What is the IUPAC name of (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The IUPAC name of (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene (CID 7357398) is (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene.
What is the SMILES notation for (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The canonical SMILES for (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene is COc1cc([C@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc(OC)c1OC.
What is the InChIKey of (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The InChIKey is MKYPUXHLVJDKEN-JCKWVBRZSA-N. The full InChI is InChI=1S/C20H24O4S/c1-21-16-10-12(11-17(22-2)19(16)23-3)18-14-8-9-25-20(14)13-6-4-5-7-15(13)24-18/h8-11,13,15,18H,4-7H2,1-3H3/t13-,15+,18+/m0/s1.
What are the key properties of (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene has a molecular weight of 360.48 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene is sourced from PubChem (CID 7357398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).