(3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol

C15H21NO6S2 — CID 67792343

IUPAC(3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc(S(C)(=O)=O)cc2[C@@H](N2CCCS2(=O)=O)[C@@H]1O
InChIInChI=1S/C15H21NO6S2/c1-15(2)14(17)13(16-7-4-8-24(16,20)21)11-9-10(23(3,18)19)5-6-12(11)22-15/h5-6,9,13-14,17H,4,7-8H2,1-3H3/t13-,14+/m1/s1
InChIKeyCQUATEUIRPLBHZ-KGLIPLIRSA-N
MW375.47 g/mol
LogP0.70
Rot. Bonds2

About (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol

(3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol (PubChem CID 67792343) has the molecular formula C15H21NO6S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol
PubChem CID67792343
Molecular FormulaC15H21NO6S2
Molecular Weight375.47 g/mol
Exact Mass375.08
IUPAC Name(3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc(S(C)(=O)=O)cc2[C@@H](N2CCCS2(=O)=O)[C@@H]1O
InChIInChI=1S/C15H21NO6S2/c1-15(2)14(17)13(16-7-4-8-24(16,20)21)11-9-10(23(3,18)19)5-6-12(11)22-15/h5-6,9,13-14,17H,4,7-8H2,1-3H3/t13-,14+/m1/s1
InChIKeyCQUATEUIRPLBHZ-KGLIPLIRSA-N
XLogP0.70
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18956388
[3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 86745665
1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18644411
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67820275
1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18656734
1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one
CID 67918412
(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol
CID 88771836
2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 14748246
(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane
CID 70578226
(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 13223035
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol (CID 67792343) is (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol is CC1(C)Oc2ccc(S(C)(=O)=O)cc2[C@@H](N2CCCS2(=O)=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol?
The InChIKey is CQUATEUIRPLBHZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21NO6S2/c1-15(2)14(17)13(16-7-4-8-24(16,20)21)11-9-10(23(3,18)19)5-6-12(11)22-15/h5-6,9,13-14,17H,4,7-8H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol?
(3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol has a molecular weight of 375.47 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 67792343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).