[(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate

C22H38O5 — CID 162904747

IUPAC[(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@@H](C)[C@H](O)/C=C/C(C)(C)O
InChIInChI=1S/C22H38O5/c1-17(13-15-23)8-6-10-20(16-27-19(3)24)11-7-9-18(2)21(25)12-14-22(4,5)26/h10,12-14,18,21,23,25-26H,6-9,11,15-16H2,1-5H3/b14-12+,17-13+,20-10-/t18-,21-/m1/s1
InChIKeyROCCQXPZHZBUAS-AKKIEULCSA-N
MW382.54 g/mol
LogP3.69
Rot. Bonds13

About [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate

[(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate (PubChem CID 162904747) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate.

Molecular Properties

Compound Name[(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate
PubChem CID162904747
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name[(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@@H](C)[C@H](O)/C=C/C(C)(C)O
InChIInChI=1S/C22H38O5/c1-17(13-15-23)8-6-10-20(16-27-19(3)24)11-7-9-18(2)21(25)12-14-22(4,5)26/h10,12-14,18,21,23,25-26H,6-9,11,15-16H2,1-5H3/b14-12+,17-13+,20-10-/t18-,21-/m1/s1
InChIKeyROCCQXPZHZBUAS-AKKIEULCSA-N
XLogP3.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.69
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

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(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
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Fiscpropionate A
CID 155566174
[(1E,3S,4R,7E,12R)-3-acetyloxy-12-hydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
CID 44480983
[(1E,3S,4R,7E,10E,12R)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
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Caylobolide B
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Frequently Asked Questions

What is the IUPAC name of [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate?
The IUPAC name of [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate (CID 162904747) is [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate.
What is the SMILES notation for [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate?
The canonical SMILES for [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate is CC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@@H](C)[C@H](O)/C=C/C(C)(C)O.
What is the InChIKey of [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate?
The InChIKey is ROCCQXPZHZBUAS-AKKIEULCSA-N. The full InChI is InChI=1S/C22H38O5/c1-17(13-15-23)8-6-10-20(16-27-19(3)24)11-7-9-18(2)21(25)12-14-22(4,5)26/h10,12-14,18,21,23,25-26H,6-9,11,15-16H2,1-5H3/b14-12+,17-13+,20-10-/t18-,21-/m1/s1.
What are the key properties of [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate?
[(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate has a molecular weight of 382.54 g/mol, XLogP of 3.69, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate is sourced from PubChem (CID 162904747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).