(4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate

C21H29O5- — CID 126961100

IUPAC(4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
SMILESCCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O
InChIInChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/p-1/t14?,21-/m1/s1
InChIKeyLDXMPKMQIKGJFN-OKKPIIHCSA-M
MW361.46 g/mol
LogP3.05
Rot. Bonds7

About (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate

(4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate (PubChem CID 126961100) has the molecular formula C21H29O5- and a molecular weight of 361.46 g/mol. Its IUPAC name is (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Name(4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
PubChem CID126961100
Molecular FormulaC21H29O5-
Molecular Weight361.46 g/mol
Exact Mass361.20
IUPAC Name(4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
SMILESCCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O
InChIInChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/p-1/t14?,21-/m1/s1
InChIKeyLDXMPKMQIKGJFN-OKKPIIHCSA-M
XLogP3.05
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Lupulone
CID 68051
Humulone
CID 442911
Colupulone
CID 373677
Isohumulone
CID 93090
(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
(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
CID 11230906
5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione
CID 160467
Hop, Humulus lupulus, ext.
CID 23308253
3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 193681
Adlupulone
CID 9909740
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
The IUPAC name of (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate (CID 126961100) is (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate.
What is the SMILES notation for (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
The canonical SMILES for (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate is CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O.
What is the InChIKey of (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
The InChIKey is LDXMPKMQIKGJFN-OKKPIIHCSA-M. The full InChI is InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/p-1/t14?,21-/m1/s1.
What are the key properties of (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
(4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate has a molecular weight of 361.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 126961100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).