(6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one

C14H20O5 — CID 10989266

IUPAC(6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C(=O)C1=C(O)C(C)=C(OC)[C@](C)(O)C1=O
InChIInChI=1S/C14H20O5/c1-6-7(2)10(15)9-11(16)8(3)13(19-5)14(4,18)12(9)17/h7,16,18H,6H2,1-5H3/t7?,14-/m1/s1
InChIKeyGWJXOYLJHYLPOG-GGEPSNLQSA-N
MW268.31 g/mol
LogP1.67
Rot. Bonds4

About (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one

(6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 10989266) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
PubChem CID10989266
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C(=O)C1=C(O)C(C)=C(OC)[C@](C)(O)C1=O
InChIInChI=1S/C14H20O5/c1-6-7(2)10(15)9-11(16)8(3)13(19-5)14(4,18)12(9)17/h7,16,18H,6H2,1-5H3/t7?,14-/m1/s1
InChIKeyGWJXOYLJHYLPOG-GGEPSNLQSA-N
XLogP1.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Humulone
CID 442911
(6S)-3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CID 72625
Cohumulone
CID 196915
3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 193681
3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CID 549481
Npc118323
CID 44566583
(6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 44566590
Posthumulone
CID 12314502
Prehumulone
CID 90473758
(2S,7S)-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CID 145949782
(2R,7S)-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-6-one
CID 145958074
(2S,7S)-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-6-one
CID 145959637

Frequently Asked Questions

What is the IUPAC name of (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one (CID 10989266) is (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one is CCC(C)C(=O)C1=C(O)C(C)=C(OC)[C@](C)(O)C1=O.
What is the InChIKey of (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is GWJXOYLJHYLPOG-GGEPSNLQSA-N. The full InChI is InChI=1S/C14H20O5/c1-6-7(2)10(15)9-11(16)8(3)13(19-5)14(4,18)12(9)17/h7,16,18H,6H2,1-5H3/t7?,14-/m1/s1.
What are the key properties of (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one?
(6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 268.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10989266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).