(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C17H21NO6 — CID 154807431

IUPAC(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc2c1OCO2
InChIInChI=1S/C17H21NO6/c1-21-13-4-11(5-14-15(13)24-10-23-14)6-18-7-12-2-3-22-9-17(12,8-18)16(19)20/h4-5,12H,2-3,6-10H2,1H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyCUMVSNDZNLBNIG-YVEFUNNKSA-N
MW335.36 g/mol
LogP1.35
Rot. Bonds4

About (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154807431) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154807431
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc2c1OCO2
InChIInChI=1S/C17H21NO6/c1-21-13-4-11(5-14-15(13)24-10-23-14)6-18-7-12-2-3-22-9-17(12,8-18)16(19)20/h4-5,12H,2-3,6-10H2,1H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyCUMVSNDZNLBNIG-YVEFUNNKSA-N
XLogP1.35
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70756843
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694
(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045387
(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811809
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
N-[4-cyclopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
CID 156605646
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
(3aR,7aR)-2-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811740
(3aR,7aR)-2-[[2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811490
8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72923481
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154807431) is (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is COc1cc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc2c1OCO2.
What is the InChIKey of (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CUMVSNDZNLBNIG-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21NO6/c1-21-13-4-11(5-14-15(13)24-10-23-14)6-18-7-12-2-3-22-9-17(12,8-18)16(19)20/h4-5,12H,2-3,6-10H2,1H3,(H,19,20)/t12-,17+/m0/s1.
What are the key properties of (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154807431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).