(3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid

C25H27NO7S — CID 162118457

IUPAC(3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](N)[C@@H]1O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C17H19NO4S.C8H8O3/c1-17(2)16(19)15(18)13-10-12(8-9-14(13)22-17)23(20,21)11-6-4-3-5-7-11;9-7(8(10)11)6-4-2-1-3-5-6/h3-10,15-16,19H,18H2,1-2H3;1-5,7,9H,(H,10,11)/t15-,16+;/m1./s1
InChIKeyZHBWPAACYHIRJK-RCPFAERMSA-N
MW485.56 g/mol
LogP2.86
Rot. Bonds4

About (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid

(3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid (PubChem CID 162118457) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid
PubChem CID162118457
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Name(3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](N)[C@@H]1O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C17H19NO4S.C8H8O3/c1-17(2)16(19)15(18)13-10-12(8-9-14(13)22-17)23(20,21)11-6-4-3-5-7-11;9-7(8(10)11)6-4-2-1-3-5-6/h3-10,15-16,19H,18H2,1-2H3;1-5,7,9H,(H,10,11)/t15-,16+;/m1./s1
InChIKeyZHBWPAACYHIRJK-RCPFAERMSA-N
XLogP2.86
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid?
The IUPAC name of (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid (CID 162118457) is (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid is CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](N)[C@@H]1O.O=C(O)C(O)c1ccccc1.
What is the InChIKey of (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid?
The InChIKey is ZHBWPAACYHIRJK-RCPFAERMSA-N. The full InChI is InChI=1S/C17H19NO4S.C8H8O3/c1-17(2)16(19)15(18)13-10-12(8-9-14(13)22-17)23(20,21)11-6-4-3-5-7-11;9-7(8(10)11)6-4-2-1-3-5-6/h3-10,15-16,19H,18H2,1-2H3;1-5,7,9H,(H,10,11)/t15-,16+;/m1./s1.
What are the key properties of (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid?
(3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid has a molecular weight of 485.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 162118457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).