(11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C29H48O7 — CID 71125709

IUPAC(11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC(O)COCCC1CCCCC(=O)OC[C@@H](CO[C@H]2CCC[C@@H](C)O2)/C=C(C)/C=C/C(=O)CC1
InChIInChI=1S/C29H48O7/c1-4-26(30)21-33-17-16-24-9-5-6-10-28(32)34-19-25(18-22(2)12-14-27(31)15-13-24)20-35-29-11-7-8-23(3)36-29/h12,14,18,23-26,29-30H,4-11,13,15-17,19-21H2,1-3H3/b14-12+,22-18+/t23-,24?,25+,26?,29-/m1/s1
InChIKeySIEWIFTUJSBFNY-HYHIXEIDSA-N
MW508.70 g/mol
LogP5.30
Rot. Bonds9

About (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 71125709) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID71125709
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Name(11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC(O)COCCC1CCCCC(=O)OC[C@@H](CO[C@H]2CCC[C@@H](C)O2)/C=C(C)/C=C/C(=O)CC1
InChIInChI=1S/C29H48O7/c1-4-26(30)21-33-17-16-24-9-5-6-10-28(32)34-19-25(18-22(2)12-14-27(31)15-13-24)20-35-29-11-7-8-23(3)36-29/h12,14,18,23-26,29-30H,4-11,13,15-17,19-21H2,1-3H3/b14-12+,22-18+/t23-,24?,25+,26?,29-/m1/s1
InChIKeySIEWIFTUJSBFNY-HYHIXEIDSA-N
XLogP5.30
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-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,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 71125709) is (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCC(O)COCCC1CCCCC(=O)OC[C@@H](CO[C@H]2CCC[C@@H](C)O2)/C=C(C)/C=C/C(=O)CC1.
What is the InChIKey of (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is SIEWIFTUJSBFNY-HYHIXEIDSA-N. The full InChI is InChI=1S/C29H48O7/c1-4-26(30)21-33-17-16-24-9-5-6-10-28(32)34-19-25(18-22(2)12-14-27(31)15-13-24)20-35-29-11-7-8-23(3)36-29/h12,14,18,23-26,29-30H,4-11,13,15-17,19-21H2,1-3H3/b14-12+,22-18+/t23-,24?,25+,26?,29-/m1/s1.
What are the key properties of (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 508.70 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 71125709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).