2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione

C26H28O6 — CID 139051454

IUPAC2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(O)C(=O)C(C(=O)[C@H]2CC=C(CCC=C(C)C)C[C@@H]2c2ccccc2)=C(O)C1=O
InChIInChI=1S/C26H28O6/c1-15(2)8-7-9-16-12-13-18(19(14-16)17-10-5-4-6-11-17)21(27)20-22(28)24(30)26(32-3)25(31)23(20)29/h4-6,8,10-12,18-19,28,31H,7,9,13-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyUYVCBFPMXCEFNU-RBUKOAKNSA-N
MW436.50 g/mol
LogP4.80
Rot. Bonds7

About 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 139051454) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID139051454
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(O)C(=O)C(C(=O)[C@H]2CC=C(CCC=C(C)C)C[C@@H]2c2ccccc2)=C(O)C1=O
InChIInChI=1S/C26H28O6/c1-15(2)8-7-9-16-12-13-18(19(14-16)17-10-5-4-6-11-17)21(27)20-22(28)24(30)26(32-3)25(31)23(20)29/h4-6,8,10-12,18-19,28,31H,7,9,13-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyUYVCBFPMXCEFNU-RBUKOAKNSA-N
XLogP4.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethoxydalbergione
CID 115019
Betulinan A
CID 180510
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-(1-phenyl-2-propenyl)-
CID 189985
2,5-Dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 11523380
CID 23646342
CID 23646342
2-Benzyl-3,6-dihydroxy-5-nonylcyclohexa-2,5-diene-1,4-dione
CID 72195857
5,6-Dihydroxy-2-methoxy-5-(1-phenylprop-2-enyl)cyclohex-2-ene-1,4-dione
CID 24761039
2-Methoxy-6-benzyl-1,4-benzoquinone
CID 11775935
2,5-Bis(4-ethylphenyl)-3,6-dihydroxybenzo-1,4-quinone
CID 270944
Pedicinin
CID 5385399
5-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
CID 14235025
Benzenebutanoic acid, gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 21290548

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione (CID 139051454) is 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(O)C(=O)C(C(=O)[C@H]2CC=C(CCC=C(C)C)C[C@@H]2c2ccccc2)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UYVCBFPMXCEFNU-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H28O6/c1-15(2)8-7-9-16-12-13-18(19(14-16)17-10-5-4-6-11-17)21(27)20-22(28)24(30)26(32-3)25(31)23(20)29/h4-6,8,10-12,18-19,28,31H,7,9,13-14H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 436.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139051454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).