7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid

C32H47NO8 — CID 163095419

IUPAC7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid
SMILESCOc1c(C)c(OC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)CN([C@@H](CC(C)C)C(=O)O)C2=O
InChIInChI=1S/C32H47NO8/c1-17(2)14-20(28(35)36)33-15-19-23(27(33)34)26(18(3)25(40-8)24(19)29(37)38)41-16-22-31(6)12-9-11-30(4,5)21(31)10-13-32(22,7)39/h17,20-22,39H,9-16H2,1-8H3,(H,35,36)(H,37,38)/t20-,21-,22+,31-,32+/m0/s1
InChIKeyCIYABSMLBRKZJF-ITNAECHGSA-N
MW573.73 g/mol
LogP5.53
Rot. Bonds9

About 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid

7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid (PubChem CID 163095419) has the molecular formula C32H47NO8 and a molecular weight of 573.73 g/mol. Its IUPAC name is 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid
PubChem CID163095419
Molecular FormulaC32H47NO8
Molecular Weight573.73 g/mol
Exact Mass573.33
IUPAC Name7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid
SMILESCOc1c(C)c(OC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)CN([C@@H](CC(C)C)C(=O)O)C2=O
InChIInChI=1S/C32H47NO8/c1-17(2)14-20(28(35)36)33-15-19-23(27(33)34)26(18(3)25(40-8)24(19)29(37)38)41-16-22-31(6)12-9-11-30(4,5)21(31)10-13-32(22,7)39/h17,20-22,39H,9-16H2,1-8H3,(H,35,36)(H,37,38)/t20-,21-,22+,31-,32+/m0/s1
InChIKeyCIYABSMLBRKZJF-ITNAECHGSA-N
XLogP5.53
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid?
The IUPAC name of 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid (CID 163095419) is 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid.
What is the SMILES notation for 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid?
The canonical SMILES for 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid is COc1c(C)c(OC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)CN([C@@H](CC(C)C)C(=O)O)C2=O.
What is the InChIKey of 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid?
The InChIKey is CIYABSMLBRKZJF-ITNAECHGSA-N. The full InChI is InChI=1S/C32H47NO8/c1-17(2)14-20(28(35)36)33-15-19-23(27(33)34)26(18(3)25(40-8)24(19)29(37)38)41-16-22-31(6)12-9-11-30(4,5)21(31)10-13-32(22,7)39/h17,20-22,39H,9-16H2,1-8H3,(H,35,36)(H,37,38)/t20-,21-,22+,31-,32+/m0/s1.
What are the key properties of 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid?
7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid has a molecular weight of 573.73 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-[(1S)-1-carboxy-3-methylbutyl]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid is sourced from PubChem (CID 163095419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).