(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C25H40O8 — CID 12907473

IUPAC(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1OC(=O)CC(O)C(C)C(O)C(CC2OCCO2)CC(C)C(=O)/C=C/C(C)=C/C1CO
InChIInChI=1S/C25H40O8/c1-5-22-19(14-26)10-15(2)6-7-20(27)16(3)11-18(12-24-31-8-9-32-24)25(30)17(4)21(28)13-23(29)33-22/h6-7,10,16-19,21-22,24-26,28,30H,5,8-9,11-14H2,1-4H3/b7-6+,15-10+
InChIKeyMKCYLESCPYAFPR-HCRXKHKBSA-N
MW468.59 g/mol
LogP2.16
Rot. Bonds4

About (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 12907473) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID12907473
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1OC(=O)CC(O)C(C)C(O)C(CC2OCCO2)CC(C)C(=O)/C=C/C(C)=C/C1CO
InChIInChI=1S/C25H40O8/c1-5-22-19(14-26)10-15(2)6-7-20(27)16(3)11-18(12-24-31-8-9-32-24)25(30)17(4)21(28)13-23(29)33-22/h6-7,10,16-19,21-22,24-26,28,30H,5,8-9,11-14H2,1-4H3/b7-6+,15-10+
InChIKeyMKCYLESCPYAFPR-HCRXKHKBSA-N
XLogP2.16
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 12907473) is (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCC1OC(=O)CC(O)C(C)C(O)C(CC2OCCO2)CC(C)C(=O)/C=C/C(C)=C/C1CO.
What is the InChIKey of (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is MKCYLESCPYAFPR-HCRXKHKBSA-N. The full InChI is InChI=1S/C25H40O8/c1-5-22-19(14-26)10-15(2)6-7-20(27)16(3)11-18(12-24-31-8-9-32-24)25(30)17(4)21(28)13-23(29)33-22/h6-7,10,16-19,21-22,24-26,28,30H,5,8-9,11-14H2,1-4H3/b7-6+,15-10+.
What are the key properties of (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 468.59 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 12907473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).