3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one

C23H23NO4S — CID 102511998

IUPAC3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@@H]1[C@@H](O)c2c(ccc3c2CCCC3)S[C@H]1c1ccccc1
InChIInChI=1S/C23H23NO4S/c25-20-18-16-9-5-4-6-14(16)10-11-17(18)29-21(15-7-2-1-3-8-15)19(20)22(26)24-12-13-28-23(24)27/h1-3,7-8,10-11,19-21,25H,4-6,9,12-13H2/t19-,20+,21+/m1/s1
InChIKeySDOHWGWGRKRLPY-HKBOAZHASA-N
MW409.51 g/mol
LogP4.04
Rot. Bonds2

About 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one

3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 102511998) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one
PubChem CID102511998
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@@H]1[C@@H](O)c2c(ccc3c2CCCC3)S[C@H]1c1ccccc1
InChIInChI=1S/C23H23NO4S/c25-20-18-16-9-5-4-6-14(16)10-11-17(18)29-21(15-7-2-1-3-8-15)19(20)22(26)24-12-13-28-23(24)27/h1-3,7-8,10-11,19-21,25H,4-6,9,12-13H2/t19-,20+,21+/m1/s1
InChIKeySDOHWGWGRKRLPY-HKBOAZHASA-N
XLogP4.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[(2R,3S,4R)-4-hydroxy-2-thiophen-3-yl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 16043688
3-[(2R,3S,4R)-4-hydroxy-5,7-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 16043690
3-[(2R,3S,4R)-4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511990
3-[(2R,3S,4R)-4-hydroxy-6-methyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511995
3-[(2R,3S,4R)-2-(2-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512000
3-[(2R,3S,4R)-2-(4-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 16043686
3-[(2R,3S,4R)-4-hydroxy-5,8-dimethyl-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511997
3-[(2R,3S,4R)-2-(3-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511999
3-[(2R,3S,4R)-4-hydroxy-2-(3-methylphenyl)-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512002
3-[(2R,3S,4R)-4-hydroxy-2-naphthalen-1-yl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512003

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one (CID 102511998) is 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one is O=C1OCCN1C(=O)[C@@H]1[C@@H](O)c2c(ccc3c2CCCC3)S[C@H]1c1ccccc1.
What is the InChIKey of 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is SDOHWGWGRKRLPY-HKBOAZHASA-N. The full InChI is InChI=1S/C23H23NO4S/c25-20-18-16-9-5-4-6-14(16)10-11-17(18)29-21(15-7-2-1-3-8-15)19(20)22(26)24-12-13-28-23(24)27/h1-3,7-8,10-11,19-21,25H,4-6,9,12-13H2/t19-,20+,21+/m1/s1.
What are the key properties of 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one?
3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 409.51 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3R)-1-hydroxy-3-phenyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]thiochromene-2-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102511998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).