2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid

C29H42O9 — CID 163298643

IUPAC2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid
SMILESCCC(C)CCc1cc2c(c(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1C(=O)O)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C29H42O9/c1-6-17(4)9-10-18-14-21-19(11-13-29(5,38-21)12-7-8-16(2)3)25(22(18)26(33)34)36-28-20(15-30)23(31)24(32)27(35)37-28/h8,11,13-14,17,20,23-24,27-28,30-32,35H,6-7,9-10,12,15H2,1-5H3,(H,33,34)/t17?,20-,23-,24+,27+,28?,29?/m1/s1
InChIKeyNBMAEDRWVCVUOD-FLBBGPEYSA-N
MW534.65 g/mol
LogP3.66
Rot. Bonds11

About 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid

2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid (PubChem CID 163298643) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid
PubChem CID163298643
Molecular FormulaC29H42O9
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid
SMILESCCC(C)CCc1cc2c(c(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1C(=O)O)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C29H42O9/c1-6-17(4)9-10-18-14-21-19(11-13-29(5,38-21)12-7-8-16(2)3)25(22(18)26(33)34)36-28-20(15-30)23(31)24(32)27(35)37-28/h8,11,13-14,17,20,23-24,27-28,30-32,35H,6-7,9-10,12,15H2,1-5H3,(H,33,34)/t17?,20-,23-,24+,27+,28?,29?/m1/s1
InChIKeyNBMAEDRWVCVUOD-FLBBGPEYSA-N
XLogP3.66
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R)-6-[7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]oxy-5-(hydroxymethyl)oxane-2,3,4-triol
CID 163298716
2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163298669
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
1-[5,7-dimethoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]ethanone
CID 126659202
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 172725152
2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid
CID 139310392
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163298698

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid (CID 163298643) is 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid is CCC(C)CCc1cc2c(c(OC3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1C(=O)O)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid?
The InChIKey is NBMAEDRWVCVUOD-FLBBGPEYSA-N. The full InChI is InChI=1S/C29H42O9/c1-6-17(4)9-10-18-14-21-19(11-13-29(5,38-21)12-7-8-16(2)3)25(22(18)26(33)34)36-28-20(15-30)23(31)24(32)27(35)37-28/h8,11,13-14,17,20,23-24,27-28,30-32,35H,6-7,9-10,12,15H2,1-5H3,(H,33,34)/t17?,20-,23-,24+,27+,28?,29?/m1/s1.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid?
2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid has a molecular weight of 534.65 g/mol, XLogP of 3.66, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid is sourced from PubChem (CID 163298643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).