(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid

C18H23NO6S — CID 134588216

IUPAC(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)C=C(C(=O)O)[C@@]3(O)[C@H](CC[C@H]3O)C2)cc1
InChIInChI=1S/C18H23NO6S/c1-11-3-6-13(7-4-11)26(24,25)19-17(2)9-12-5-8-15(20)18(12,23)14(10-17)16(21)22/h3-4,6-7,10,12,15,19-20,23H,5,8-9H2,1-2H3,(H,21,22)/t12-,15-,17-,18+/m1/s1
InChIKeyOINLMXWTEHILDB-QVDUIBETSA-N
MW381.45 g/mol
LogP0.95
Rot. Bonds4

About (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid

(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid (PubChem CID 134588216) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid
PubChem CID134588216
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)C=C(C(=O)O)[C@@]3(O)[C@H](CC[C@H]3O)C2)cc1
InChIInChI=1S/C18H23NO6S/c1-11-3-6-13(7-4-11)26(24,25)19-17(2)9-12-5-8-15(20)18(12,23)14(10-17)16(21)22/h3-4,6-7,10,12,15,19-20,23H,5,8-9H2,1-2H3,(H,21,22)/t12-,15-,17-,18+/m1/s1
InChIKeyOINLMXWTEHILDB-QVDUIBETSA-N
XLogP0.95
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid?
The IUPAC name of (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid (CID 134588216) is (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid is Cc1ccc(S(=O)(=O)N[C@@]2(C)C=C(C(=O)O)[C@@]3(O)[C@H](CC[C@H]3O)C2)cc1.
What is the InChIKey of (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid?
The InChIKey is OINLMXWTEHILDB-QVDUIBETSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-11-3-6-13(7-4-11)26(24,25)19-17(2)9-12-5-8-15(20)18(12,23)14(10-17)16(21)22/h3-4,6-7,10,12,15,19-20,23H,5,8-9H2,1-2H3,(H,21,22)/t12-,15-,17-,18+/m1/s1.
What are the key properties of (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid?
(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 134588216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).