[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate

C21H30O7 — CID 162992832

IUPAC[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\COC(C)=O)C[C@H](/C=C(\C)CC/C=C(\C)C=O)OC(C)=O
InChIInChI=1S/C21H30O7/c1-15(7-6-8-16(2)13-22)11-21(28-19(5)25)12-20(14-27-18(4)24)9-10-26-17(3)23/h8-9,11,13,21H,6-7,10,12,14H2,1-5H3/b15-11+,16-8+,20-9-/t21-/m0/s1
InChIKeyFWUMLHDMPGDCOH-OZLISMEPSA-N
MW394.46 g/mol
LogP3.23
Rot. Bonds12

About [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate

[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate (PubChem CID 162992832) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
PubChem CID162992832
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\COC(C)=O)C[C@H](/C=C(\C)CC/C=C(\C)C=O)OC(C)=O
InChIInChI=1S/C21H30O7/c1-15(7-6-8-16(2)13-22)11-21(28-19(5)25)12-20(14-27-18(4)24)9-10-26-17(3)23/h8-9,11,13,21H,6-7,10,12,14H2,1-5H3/b15-11+,16-8+,20-9-/t21-/m0/s1
InChIKeyFWUMLHDMPGDCOH-OZLISMEPSA-N
XLogP3.23
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate with MolForge

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Related Compounds

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CID 44179724
[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
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Manshurolide
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5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Taxifolial A
CID 21773730
(3Z,6R,10E,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,10-diene-2,8-dione
CID 101670024
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
Dominicalure I
CID 11830104
Neo-aristolactone
CID 5315198

Frequently Asked Questions

What is the IUPAC name of [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The IUPAC name of [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate (CID 162992832) is [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The canonical SMILES for [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate is CC(=O)OC/C=C(\COC(C)=O)C[C@H](/C=C(\C)CC/C=C(\C)C=O)OC(C)=O.
What is the InChIKey of [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The InChIKey is FWUMLHDMPGDCOH-OZLISMEPSA-N. The full InChI is InChI=1S/C21H30O7/c1-15(7-6-8-16(2)13-22)11-21(28-19(5)25)12-20(14-27-18(4)24)9-10-26-17(3)23/h8-9,11,13,21H,6-7,10,12,14H2,1-5H3/b15-11+,16-8+,20-9-/t21-/m0/s1.
What are the key properties of [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate has a molecular weight of 394.46 g/mol, XLogP of 3.23, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 162992832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).