(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

C40H54O8 — CID 162938956

IUPAC(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
SMILESCCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC2=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(=O)C(C(C)=O)=C2O)c1O
InChIInChI=1S/C40H54O8/c1-10-13-31(42)33-35(44)28(19-18-25(6)16-11-14-23(2)3)34(43)29(36(33)45)22-30-37(46)32(27(8)41)39(48)40(9,38(30)47)21-20-26(7)17-12-15-24(4)5/h14-15,18,20,43-47H,10-13,16-17,19,21-22H2,1-9H3/b25-18+,26-20+/t40-/m0/s1
InChIKeyKDEQLCQKVAZMJG-OASYNEHYSA-N
MW662.86 g/mol
LogP9.45
Rot. Bonds16

About (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

(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 (PubChem CID 162938956) has the molecular formula C40H54O8 and a molecular weight of 662.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162938956
Molecular FormulaC40H54O8
Molecular Weight662.86 g/mol
Exact Mass662.38
IUPAC Name(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
SMILESCCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC2=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(=O)C(C(C)=O)=C2O)c1O
InChIInChI=1S/C40H54O8/c1-10-13-31(42)33-35(44)28(19-18-25(6)16-11-14-23(2)3)34(43)29(36(33)45)22-30-37(46)32(27(8)41)39(48)40(9,38(30)47)21-20-26(7)17-12-15-24(4)5/h14-15,18,20,43-47H,10-13,16-17,19,21-22H2,1-9H3/b25-18+,26-20+/t40-/m0/s1
InChIKeyKDEQLCQKVAZMJG-OASYNEHYSA-N
XLogP9.45
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 59.45
H-Bond Donors ≤ 55
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 (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 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
(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
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
CID 54327994
(3R)-2,3,5-trimethyl-6-oxido-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-diene-1-carboxylate
CID 137333726
6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 163031258
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 167370279
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-3,5-dimethylbenzoic acid
CID 87624137
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
CID 102154463
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol
CID 123162823

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC2=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(=O)C(C(C)=O)=C2O)c1O.
What is the InChIKey of (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?
The InChIKey is KDEQLCQKVAZMJG-OASYNEHYSA-N. The full InChI is InChI=1S/C40H54O8/c1-10-13-31(42)33-35(44)28(19-18-25(6)16-11-14-23(2)3)34(43)29(36(33)45)22-30-37(46)32(27(8)41)39(48)40(9,38(30)47)21-20-26(7)17-12-15-24(4)5/h14-15,18,20,43-47H,10-13,16-17,19,21-22H2,1-9H3/b25-18+,26-20+/t40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.86 g/mol, XLogP of 9.45, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162938956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).