[(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate

C20H28O8 — CID 10620757

IUPAC[(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/C(=O)OC(C)CC[C@@H](OC(C)=O)/C=C/C(=O)OC(C)CC1
InChIInChI=1S/C20H28O8/c1-13-5-7-17(27-15(3)21)10-12-20(24)26-14(2)6-8-18(28-16(4)22)9-11-19(23)25-13/h9-14,17-18H,5-8H2,1-4H3/b11-9+,12-10+/t13?,14?,17-,18+
InChIKeyVIBSYUHFRJIKCB-AWKDUDCYSA-N
MW396.44 g/mol
LogP2.40
Rot. Bonds2

About [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate

[(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate (PubChem CID 10620757) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate.

Molecular Properties

Compound Name[(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
PubChem CID10620757
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/C(=O)OC(C)CC[C@@H](OC(C)=O)/C=C/C(=O)OC(C)CC1
InChIInChI=1S/C20H28O8/c1-13-5-7-17(27-15(3)21)10-12-20(24)26-14(2)6-8-18(28-16(4)22)9-11-19(23)25-13/h9-14,17-18H,5-8H2,1-4H3/b11-9+,12-10+/t13?,14?,17-,18+
InChIKeyVIBSYUHFRJIKCB-AWKDUDCYSA-N
XLogP2.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 89559
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(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
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Boronolide
CID 10474298
Hyptolide
CID 11485463
CID 6444323
CID 6444323
Pectinolide A
CID 10041041

Frequently Asked Questions

What is the IUPAC name of [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The IUPAC name of [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate (CID 10620757) is [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate.
What is the SMILES notation for [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The canonical SMILES for [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate is CC(=O)O[C@@H]1/C=C/C(=O)OC(C)CC[C@@H](OC(C)=O)/C=C/C(=O)OC(C)CC1.
What is the InChIKey of [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The InChIKey is VIBSYUHFRJIKCB-AWKDUDCYSA-N. The full InChI is InChI=1S/C20H28O8/c1-13-5-7-17(27-15(3)21)10-12-20(24)26-14(2)6-8-18(28-16(4)22)9-11-19(23)25-13/h9-14,17-18H,5-8H2,1-4H3/b11-9+,12-10+/t13?,14?,17-,18+.
What are the key properties of [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
[(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate has a molecular weight of 396.44 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate is sourced from PubChem (CID 10620757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).