(4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one

C23H30O8 — CID 163141690

IUPAC(4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one
SMILESCCCC(=O)c1c(O)cc(OC)c(C[C@H]2C(O)=C(C)C(=O)[C@H](C(=O)CCC)[C@@H]2O)c1O
InChIInChI=1S/C23H30O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,13,19,23,26-27,29-30H,5-9H2,1-4H3/t13-,19-,23+/m0/s1
InChIKeyRVCKMMVABFXUTF-CUKRAGERSA-N
MW434.49 g/mol
LogP3.01
Rot. Bonds9

About (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one

(4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one (PubChem CID 163141690) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one
PubChem CID163141690
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name(4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one
SMILESCCCC(=O)c1c(O)cc(OC)c(C[C@H]2C(O)=C(C)C(=O)[C@H](C(=O)CCC)[C@@H]2O)c1O
InChIInChI=1S/C23H30O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,13,19,23,26-27,29-30H,5-9H2,1-4H3/t13-,19-,23+/m0/s1
InChIKeyRVCKMMVABFXUTF-CUKRAGERSA-N
XLogP3.01
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
CID 613973
4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione
CID 91936207
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
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
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
4-butyl-5-methoxy-2-methylbenzene-1,3-diol
CID 143238612
1-(4-methoxy-2-methylnaphthalen-1-yl)butan-1-one
CID 154120780
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 172558322
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
2-(2-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
CID 905962
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
CID 118655300

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one (CID 163141690) is (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one is CCCC(=O)c1c(O)cc(OC)c(C[C@H]2C(O)=C(C)C(=O)[C@H](C(=O)CCC)[C@@H]2O)c1O.
What is the InChIKey of (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one?
The InChIKey is RVCKMMVABFXUTF-CUKRAGERSA-N. The full InChI is InChI=1S/C23H30O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,13,19,23,26-27,29-30H,5-9H2,1-4H3/t13-,19-,23+/m0/s1.
What are the key properties of (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one?
(4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one has a molecular weight of 434.49 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 163141690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).