2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one

C21H32O5 — CID 6443495

IUPAC2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/C1CC(C)(O)C(CC2=C(O)C(O)CCC2=O)O1
InChIInChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,23-25H,5,7-9,11-12H2,1-4H3/b14-10+
InChIKeyAGIQMOPLGHERJR-GXDHUFHOSA-N
MW364.48 g/mol
LogP3.51
Rot. Bonds6

About 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one

2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one (PubChem CID 6443495) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
PubChem CID6443495
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/C1CC(C)(O)C(CC2=C(O)C(O)CCC2=O)O1
InChIInChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,23-25H,5,7-9,11-12H2,1-4H3/b14-10+
InChIKeyAGIQMOPLGHERJR-GXDHUFHOSA-N
XLogP3.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
(2R,3R,6S)-2-[[(1S,2R,4S)-4-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-2-hydroxy-2-methylcyclopentyl]methyl]-3,6-dihydroxycyclohexan-1-one
CID 162949368
(1R)-1-(2,6-dimethylhepta-1,5-dienyl)-8-hydroxy-2-oxaspiro[4.5]decane-3,6,9-trione
CID 123345416
(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
CID 72695693
methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
CID 73025982
methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 162932988
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
2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one
CID 162905079
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 118881745
(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
(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one
CID 162878046

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
The IUPAC name of 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) is 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one is CC(C)=CCC/C(C)=C/C1CC(C)(O)C(CC2=C(O)C(O)CCC2=O)O1.
What is the InChIKey of 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
The InChIKey is AGIQMOPLGHERJR-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,23-25H,5,7-9,11-12H2,1-4H3/b14-10+.
What are the key properties of 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one has a molecular weight of 364.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 6443495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).