3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one

C22H32O4 — CID 139585024

IUPAC3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
SMILESCOC1CCC(=O)C(CC2C(/C(C)=C\CC=C(C)C)=CCC2(C)O)=C1O
InChIInChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)16-11-12-22(4,25)18(16)13-17-19(23)9-10-20(26-5)21(17)24/h7-8,11,18,20,24-25H,6,9-10,12-13H2,1-5H3/b15-8-
InChIKeyCKTFDSDDVYJNBS-NVNXTCNLSA-N
MW360.49 g/mol
LogP4.57
Rot. Bonds6

About 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one

3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one (PubChem CID 139585024) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
PubChem CID139585024
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
SMILESCOC1CCC(=O)C(CC2C(/C(C)=C\CC=C(C)C)=CCC2(C)O)=C1O
InChIInChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)16-11-12-22(4,25)18(16)13-17-19(23)9-10-20(26-5)21(17)24/h7-8,11,18,20,24-25H,6,9-10,12-13H2,1-5H3/b15-8-
InChIKeyCKTFDSDDVYJNBS-NVNXTCNLSA-N
XLogP4.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one with MolForge

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Related Compounds

2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one
CID 139586906
(4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
CID 162919768
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
4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one
CID 73033108
(3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one
CID 177307533
3-hydroxy-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 15984503
5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 155813944
2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 68579151
4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 74975618
3,3,4-trihydroxycyclohexane-1,2-dione
CID 90014461
7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 5324232
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one (CID 139585024) is 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one is COC1CCC(=O)C(CC2C(/C(C)=C\CC=C(C)C)=CCC2(C)O)=C1O.
What is the InChIKey of 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
The InChIKey is CKTFDSDDVYJNBS-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)16-11-12-22(4,25)18(16)13-17-19(23)9-10-20(26-5)21(17)24/h7-8,11,18,20,24-25H,6,9-10,12-13H2,1-5H3/b15-8-.
What are the key properties of 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one has a molecular weight of 360.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 139585024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).