4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid

C35H46O11 — CID 162825360

IUPAC4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CCC[C@H]5COCC6(CCCC6)[C@H]45)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C35H46O11/c1-18-12-22-13-23(32(41)42)14-24(27(22)29(38)26(18)19(2)37)45-33-30(39)31(40)35(43,25(15-36)46-33)11-8-20-6-5-7-21-16-44-17-34(28(20)21)9-3-4-10-34/h12-14,20-21,25,28,30-31,33,36,38-40,43H,3-11,15-17H2,1-2H3,(H,41,42)/t20-,21-,25+,28+,30+,31+,33-,35+/m0/s1
InChIKeyLLHZEWWOQXZKNM-AFMSVXNASA-N
MW642.74 g/mol
LogP3.71
Rot. Bonds8

About 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid

4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid (PubChem CID 162825360) has the molecular formula C35H46O11 and a molecular weight of 642.74 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
PubChem CID162825360
Molecular FormulaC35H46O11
Molecular Weight642.74 g/mol
Exact Mass642.30
IUPAC Name4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CCC[C@H]5COCC6(CCCC6)[C@H]45)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C35H46O11/c1-18-12-22-13-23(32(41)42)14-24(27(22)29(38)26(18)19(2)37)45-33-30(39)31(40)35(43,25(15-36)46-33)11-8-20-6-5-7-21-16-44-17-34(28(20)21)9-3-4-10-34/h12-14,20-21,25,28,30-31,33,36,38-40,43H,3-11,15-17H2,1-2H3,(H,41,42)/t20-,21-,25+,28+,30+,31+,33-,35+/m0/s1
InChIKeyLLHZEWWOQXZKNM-AFMSVXNASA-N
XLogP3.71
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid (CID 162825360) is 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid is CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CCC[C@H]5COCC6(CCCC6)[C@H]45)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
The InChIKey is LLHZEWWOQXZKNM-AFMSVXNASA-N. The full InChI is InChI=1S/C35H46O11/c1-18-12-22-13-23(32(41)42)14-24(27(22)29(38)26(18)19(2)37)45-33-30(39)31(40)35(43,25(15-36)46-33)11-8-20-6-5-7-21-16-44-17-34(28(20)21)9-3-4-10-34/h12-14,20-21,25,28,30-31,33,36,38-40,43H,3-11,15-17H2,1-2H3,(H,41,42)/t20-,21-,25+,28+,30+,31+,33-,35+/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid?
4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid has a molecular weight of 642.74 g/mol, XLogP of 3.71, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 162825360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).