(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H21NO5S — CID 120627714

IUPAC(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C17H21NO5S/c1-22-13-3-2-4-14(7-13)24-10-15(19)18-8-12-9-23-6-5-17(12,11-18)16(20)21/h2-4,7,12H,5-6,8-11H2,1H3,(H,20,21)/t12-,17+/m0/s1
InChIKeyIENIXHVXAZLGMD-YVEFUNNKSA-N
MW351.42 g/mol
LogP1.74
Rot. Bonds5

About (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627714) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627714
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C17H21NO5S/c1-22-13-3-2-4-14(7-13)24-10-15(19)18-8-12-9-23-6-5-17(12,11-18)16(20)21/h2-4,7,12H,5-6,8-11H2,1H3,(H,20,21)/t12-,17+/m0/s1
InChIKeyIENIXHVXAZLGMD-YVEFUNNKSA-N
XLogP1.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
(3aS,7aS)-2-(2-naphthalen-2-ylsulfanylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628654
(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627881
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627547
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3aS,7aS)-2-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aS,7aS)-2-[2-(4-methoxy-3-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627438
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627714) is (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1cccc(SCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is IENIXHVXAZLGMD-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-22-13-3-2-4-14(7-13)24-10-15(19)18-8-12-9-23-6-5-17(12,11-18)16(20)21/h2-4,7,12H,5-6,8-11H2,1H3,(H,20,21)/t12-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).