(6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one

C42H56O8 — CID 162859003

IUPAC(6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(Cc2c(O)c3c(c(C(=O)CCC)c2O)O[C@](C)(CCC=C(C)C)C=C3)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C42H56O8/c1-10-14-31(43)33-36(46)29(35(45)28-20-22-41(8,50-38(28)33)21-13-17-26(5)6)24-30-37(47)34(32(44)15-11-2)40(49)42(9,39(30)48)23-19-27(7)18-12-16-25(3)4/h16-17,19-20,22,45-48H,10-15,18,21,23-24H2,1-9H3/b27-19+/t41-,42-/m1/s1
InChIKeyHKUCBQMJXHAWTA-LOWHTYABSA-N
MW688.90 g/mol
LogP10.20
Rot. Bonds16

About (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one

(6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 162859003) has the molecular formula C42H56O8 and a molecular weight of 688.90 g/mol. Its IUPAC name is (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
PubChem CID162859003
Molecular FormulaC42H56O8
Molecular Weight688.90 g/mol
Exact Mass688.40
IUPAC Name(6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(Cc2c(O)c3c(c(C(=O)CCC)c2O)O[C@](C)(CCC=C(C)C)C=C3)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C42H56O8/c1-10-14-31(43)33-36(46)29(35(45)28-20-22-41(8,50-38(28)33)21-13-17-26(5)6)24-30-37(47)34(32(44)15-11-2)40(49)42(9,39(30)48)23-19-27(7)18-12-16-25(3)4/h16-17,19-20,22,45-48H,10-15,18,21,23-24H2,1-9H3/b27-19+/t41-,42-/m1/s1
InChIKeyHKUCBQMJXHAWTA-LOWHTYABSA-N
XLogP10.20
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

(6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 162886025
(6S)-2-acetyl-4-[[3-butanoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 162938956
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
CID 101265973
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
CID 162664301
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
CID 10245493
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 163015087
(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
CID 163016024
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283

Frequently Asked Questions

What is the IUPAC name of (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one (CID 162859003) is (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one is CCCC(=O)C1=C(O)C(Cc2c(O)c3c(c(C(=O)CCC)c2O)O[C@](C)(CCC=C(C)C)C=C3)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C1=O.
What is the InChIKey of (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is HKUCBQMJXHAWTA-LOWHTYABSA-N. The full InChI is InChI=1S/C42H56O8/c1-10-14-31(43)33-36(46)29(35(45)28-20-22-41(8,50-38(28)33)21-13-17-26(5)6)24-30-37(47)34(32(44)15-11-2)40(49)42(9,39(30)48)23-19-27(7)18-12-16-25(3)4/h16-17,19-20,22,45-48H,10-15,18,21,23-24H2,1-9H3/b27-19+/t41-,42-/m1/s1.
What are the key properties of (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
(6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one has a molecular weight of 688.90 g/mol, XLogP of 10.20, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162859003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).