4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

C24H36O3 — CID 11749097

IUPAC4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESC=C(C)/C=C/C[C@H](C)[C@@H]1C=C(C2(O)C(=O)C(C)=C2OC(C)(C)C)[C@@H](C)CC1
InChIInChI=1S/C24H36O3/c1-15(2)10-9-11-16(3)19-13-12-17(4)20(14-19)24(26)21(25)18(5)22(24)27-23(6,7)8/h9-10,14,16-17,19,26H,1,11-13H2,2-8H3/b10-9+/t16-,17-,19-,24?/m0/s1
InChIKeyNWAMBUFXFWODCA-VVJMBVPLSA-N
MW372.55 g/mol
LogP5.52
Rot. Bonds6

About 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (PubChem CID 11749097) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
PubChem CID11749097
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESC=C(C)/C=C/C[C@H](C)[C@@H]1C=C(C2(O)C(=O)C(C)=C2OC(C)(C)C)[C@@H](C)CC1
InChIInChI=1S/C24H36O3/c1-15(2)10-9-11-16(3)19-13-12-17(4)20(14-19)24(26)21(25)18(5)22(24)27-23(6,7)8/h9-10,14,16-17,19,26H,1,11-13H2,2-8H3/b10-9+/t16-,17-,19-,24?/m0/s1
InChIKeyNWAMBUFXFWODCA-VVJMBVPLSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(-)-Cuminone B
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(-)-Cuminone D
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(+)-Cuminone A
CID 171118674
(+)-Cuminone B
CID 171118675
(6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one
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(+)-Cuminone C
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(+)-Cuminone D
CID 171118678
4-Hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 14563004
3,5,6-Trihydroxy-2,6-bis(3-methylbut-2-enyl)-4-(3-methylbutanoyl)cyclohexa-2,4-dienone
CID 25263060

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (CID 11749097) is 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is C=C(C)/C=C/C[C@H](C)[C@@H]1C=C(C2(O)C(=O)C(C)=C2OC(C)(C)C)[C@@H](C)CC1.
What is the InChIKey of 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The InChIKey is NWAMBUFXFWODCA-VVJMBVPLSA-N. The full InChI is InChI=1S/C24H36O3/c1-15(2)10-9-11-16(3)19-13-12-17(4)20(14-19)24(26)21(25)18(5)22(24)27-23(6,7)8/h9-10,14,16-17,19,26H,1,11-13H2,2-8H3/b10-9+/t16-,17-,19-,24?/m0/s1.
What are the key properties of 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one has a molecular weight of 372.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is sourced from PubChem (CID 11749097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).