4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one

C19H28O5 — CID 10806795

IUPAC4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)C(O)(C2=CCCC2)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C19H28O5/c1-11(2)23-17-15(20)16(22-6)13(5)19(21,14-9-7-8-10-14)18(17)24-12(3)4/h9,11-12,21H,7-8,10H2,1-6H3
InChIKeyKIAJRMCKXRKMJD-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.39
Rot. Bonds6

About 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one

4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one (PubChem CID 10806795) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
PubChem CID10806795
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESCOC1=C(C)C(O)(C2=CCCC2)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C19H28O5/c1-11(2)23-17-15(20)16(22-6)13(5)19(21,14-9-7-8-10-14)18(17)24-12(3)4/h9,11-12,21H,7-8,10H2,1-6H3
InChIKeyKIAJRMCKXRKMJD-UHFFFAOYSA-N
XLogP3.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(6-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-1,2-dihydroxy-2-methylheptyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
CID 138454568
(2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one
CID 139093093
4-Hydroxy-4-isopropenyl-2,3-diisopropoxy-6-methoxy-5-methyl-2,5-cyclohexadien-1-one
CID 10495163
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
2-(Hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one
CID 19019403
(3S,4S)-6,9a-dihydroxy-3,4-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-7-one
CID 129312632
4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-4-[(1E)-1-methyl-1-propenyl]-2,5-cyclohexadien-1-one
CID 10805921
(4R)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 15330615
(4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 15330616
3-Hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one
CID 66572010
Nemoralisin C
CID 71726410
2-[6-(5,5-Dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 78160348

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one (CID 10806795) is 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one is COC1=C(C)C(O)(C2=CCCC2)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The InChIKey is KIAJRMCKXRKMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(2)23-17-15(20)16(22-6)13(5)19(21,14-9-7-8-10-14)18(17)24-12(3)4/h9,11-12,21H,7-8,10H2,1-6H3.
What are the key properties of 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one has a molecular weight of 336.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10806795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).