(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

C26H38O7 — CID 163298716

IUPAC(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
SMILESCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C26H38O7/c1-5-6-9-17-13-20(31-25-19(15-27)22(28)23(29)24(30)32-25)18-10-12-26(4,33-21(18)14-17)11-7-8-16(2)3/h8,10,12-14,19,22-25,27-30H,5-7,9,11,15H2,1-4H3/t19-,22-,23+,24+,25?,26?/m1/s1
InChIKeyHETFLOZGMGVPFJ-DPIAUKBWSA-N
MW462.58 g/mol
LogP3.32
Rot. Bonds9

About (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

(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 (PubChem CID 163298716) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163298716
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(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
SMILESCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C26H38O7/c1-5-6-9-17-13-20(31-25-19(15-27)22(28)23(29)24(30)32-25)18-10-12-26(4,33-21(18)14-17)11-7-8-16(2)3/h8,10,12-14,19,22-25,27-30H,5-7,9,11,15H2,1-4H3/t19-,22-,23+,24+,25?,26?/m1/s1
InChIKeyHETFLOZGMGVPFJ-DPIAUKBWSA-N
XLogP3.32
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
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
4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 166461127
7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 163298668
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
CID 163016024
(2R)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
CID 134968550
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
CID 101265973
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid
CID 110091397
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c2c(c1)OC(C)(CCC=C(C)C)C=C2.
What is the InChIKey of (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?
The InChIKey is HETFLOZGMGVPFJ-DPIAUKBWSA-N. The full InChI is InChI=1S/C26H38O7/c1-5-6-9-17-13-20(31-25-19(15-27)22(28)23(29)24(30)32-25)18-10-12-26(4,33-21(18)14-17)11-7-8-16(2)3/h8,10,12-14,19,22-25,27-30H,5-7,9,11,15H2,1-4H3/t19-,22-,23+,24+,25?,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.58 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163298716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).