[(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate

C21H32O7 — CID 162947562

IUPAC[(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate
SMILESC=C(C)[C@H](O)CC/C(=C/[C@H](C/C(C)=C\COC(C)=O)OC(C)=O)COC(C)=O
InChIInChI=1S/C21H32O7/c1-14(2)21(25)8-7-19(13-27-17(5)23)12-20(28-18(6)24)11-15(3)9-10-26-16(4)22/h9,12,20-21,25H,1,7-8,10-11,13H2,2-6H3/b15-9-,19-12-/t20-,21+/m0/s1
InChIKeyOMBKFHNXWHDAKA-JZPUQMNRSA-N
MW396.48 g/mol
LogP3.02
Rot. Bonds12

About [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate

[(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate (PubChem CID 162947562) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate.

Molecular Properties

Compound Name[(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate
PubChem CID162947562
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name[(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate
SMILESC=C(C)[C@H](O)CC/C(=C/[C@H](C/C(C)=C\COC(C)=O)OC(C)=O)COC(C)=O
InChIInChI=1S/C21H32O7/c1-14(2)21(25)8-7-19(13-27-17(5)23)12-20(28-18(6)24)11-15(3)9-10-26-16(4)22/h9,12,20-21,25H,1,7-8,10-11,13H2,2-6H3/b15-9-,19-12-/t20-,21+/m0/s1
InChIKeyOMBKFHNXWHDAKA-JZPUQMNRSA-N
XLogP3.02
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Asperdiol acetate
CID 10594833
[(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
CID 44481241
Aerocavin
CID 6444215
[(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
CID 155522965
Cryptocaryol A
CID 54586900
(6R)-6-[(2R,4R,6R,8R,10S)-2,4,6,8,10-pentahydroxypentacosyl]-5,6-dihydro-2H-pyran-2-one
CID 71761758
(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one
CID 122178734
[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
CID 16681370
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
CID 16681371
Arenolide
CID 10741676
(2S)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
CID 53262813

Frequently Asked Questions

What is the IUPAC name of [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate?
The IUPAC name of [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate (CID 162947562) is [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate.
What is the SMILES notation for [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate?
The canonical SMILES for [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate is C=C(C)[C@H](O)CC/C(=C/[C@H](C/C(C)=C\COC(C)=O)OC(C)=O)COC(C)=O.
What is the InChIKey of [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate?
The InChIKey is OMBKFHNXWHDAKA-JZPUQMNRSA-N. The full InChI is InChI=1S/C21H32O7/c1-14(2)21(25)8-7-19(13-27-17(5)23)12-20(28-18(6)24)11-15(3)9-10-26-16(4)22/h9,12,20-21,25H,1,7-8,10-11,13H2,2-6H3/b15-9-,19-12-/t20-,21+/m0/s1.
What are the key properties of [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate?
[(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate has a molecular weight of 396.48 g/mol, XLogP of 3.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate is sourced from PubChem (CID 162947562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).