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

C19H28O5 — CID 10592971

IUPAC6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
SMILESCOC1=C(C)C(O)(C2=CCCC2)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C19H28O5/c1-11(2)23-16-15(22-6)13(5)19(21,14-9-7-8-10-14)18(20)17(16)24-12(3)4/h9,11-12,21H,7-8,10H2,1-6H3
InChIKeyKYKSOQMMBVEXDX-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.39
Rot. Bonds6

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

6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one (PubChem CID 10592971) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
PubChem CID10592971
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
SMILESCOC1=C(C)C(O)(C2=CCCC2)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C19H28O5/c1-11(2)23-16-15(22-6)13(5)19(21,14-9-7-8-10-14)18(20)17(16)24-12(3)4/h9,11-12,21H,7-8,10H2,1-6H3
InChIKeyKYKSOQMMBVEXDX-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

2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
CID 6443495
(4S)-2-[[(2R,3S,5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
CID 162924395
(4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
CID 163194743
Kagimminol B
CID 171037999
(1E)-5,6-dimethoxy-1-pentylidenespiro[2,3-dihydroindene-7,2'-oxirane]-4-one
CID 15004560
4-(1-Cyclopenten-1-yl)-4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-2,5-cyclohexadien-1-one
CID 10806795
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl]oxy-2H-furan-5-one
CID 58729407
6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
CID 58761072
6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methyl-2,5-dihydrofuran-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
CID 59991373
2-Dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one
CID 70843826
(5-Hydroxy-4-oxopyran-2-yl)methyl 2-(2,3,3-trimethylcyclohexen-1-yl)prop-2-enoate
CID 142737544
5-(4-Ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 163917103

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one (CID 10592971) is 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one is COC1=C(C)C(O)(C2=CCCC2)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
The InChIKey is KYKSOQMMBVEXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(2)23-16-15(22-6)13(5)19(21,14-9-7-8-10-14)18(20)17(16)24-12(3)4/h9,11-12,21H,7-8,10H2,1-6H3.
What are the key properties of 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-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 6-(cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).