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

C22H36O5 — CID 162866464

IUPAC[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C\CO)CCC[C@H](C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C22H36O5/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/h10,12-14,18,23,26H,6-9,11,15-16H2,1-5H3/b14-12+,17-13-,20-10-/t18-/m0/s1
InChIKeyGMDVYBVDDTXBBB-HFGGDSHXSA-N
MW380.53 g/mol
LogP3.90
Rot. Bonds13

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

[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate (PubChem CID 162866464) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate.

Molecular Properties

Compound Name[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate
PubChem CID162866464
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C\CO)CCC[C@H](C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C22H36O5/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/h10,12-14,18,23,26H,6-9,11,15-16H2,1-5H3/b14-12+,17-13-,20-10-/t18-/m0/s1
InChIKeyGMDVYBVDDTXBBB-HFGGDSHXSA-N
XLogP3.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
CID 162907165
[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
CID 162908539
2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
CID 163010812
(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
CID 163184455
(10-hydroxy-2,6,10-trimethyldodeca-2,6-dienyl) acetate
CID 173356213
[(2E,5E)-2-(2-iodoethylidene)-6,10-dimethylundeca-5,9-dienyl] acetate
CID 170742837
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
(1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione
CID 162881967
[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate
CID 173348378
[(2E)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienyl] acetate
CID 25184885
[(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
CID 23426643

Frequently Asked Questions

What is the IUPAC name of [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate?
The IUPAC name of [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate (CID 162866464) is [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate.
What is the SMILES notation for [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate?
The canonical SMILES for [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate is CC(=O)OC/C(=C\CC/C(C)=C\CO)CCC[C@H](C)C(=O)/C=C/C(C)(C)O.
What is the InChIKey of [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate?
The InChIKey is GMDVYBVDDTXBBB-HFGGDSHXSA-N. The full InChI is InChI=1S/C22H36O5/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/h10,12-14,18,23,26H,6-9,11,15-16H2,1-5H3/b14-12+,17-13-,20-10-/t18-/m0/s1.
What are the key properties of [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate?
[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate is sourced from PubChem (CID 162866464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).