(3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one

C26H42O8 — CID 177402789

IUPAC(3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one
SMILESCOCO[C@@H]1COC(=O)/C=C/C=C/[C@@H](OC)[C@H](OCOC)/C=C/C(C)=C/[C@@H](C)CCCC1OC
InChIInChI=1S/C26H42O8/c1-20-10-9-12-23(31-6)25(34-19-29-4)17-32-26(27)13-8-7-11-22(30-5)24(33-18-28-3)15-14-21(2)16-20/h7-8,11,13-16,20,22-25H,9-10,12,17-19H2,1-6H3/b11-7+,13-8+,15-14+,21-16+/t20-,22+,23?,24+,25+/m0/s1
InChIKeyOLZGPJGMBRZJSH-LIFCKHAWSA-N
MW482.61 g/mol
LogP3.97
Rot. Bonds8

About (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one

(3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one (PubChem CID 177402789) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one
PubChem CID177402789
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name(3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one
SMILESCOCO[C@@H]1COC(=O)/C=C/C=C/[C@@H](OC)[C@H](OCOC)/C=C/C(C)=C/[C@@H](C)CCCC1OC
InChIInChI=1S/C26H42O8/c1-20-10-9-12-23(31-6)25(34-19-29-4)17-32-26(27)13-8-7-11-22(30-5)24(33-18-28-3)15-14-21(2)16-20/h7-8,11,13-16,20,22-25H,9-10,12,17-19H2,1-6H3/b11-7+,13-8+,15-14+,21-16+/t20-,22+,23?,24+,25+/m0/s1
InChIKeyOLZGPJGMBRZJSH-LIFCKHAWSA-N
XLogP3.97
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one?
The IUPAC name of (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one (CID 177402789) is (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one.
What is the SMILES notation for (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one?
The canonical SMILES for (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one is COCO[C@@H]1COC(=O)/C=C/C=C/[C@@H](OC)[C@H](OCOC)/C=C/C(C)=C/[C@@H](C)CCCC1OC.
What is the InChIKey of (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one?
The InChIKey is OLZGPJGMBRZJSH-LIFCKHAWSA-N. The full InChI is InChI=1S/C26H42O8/c1-20-10-9-12-23(31-6)25(34-19-29-4)17-32-26(27)13-8-7-11-22(30-5)24(33-18-28-3)15-14-21(2)16-20/h7-8,11,13-16,20,22-25H,9-10,12,17-19H2,1-6H3/b11-7+,13-8+,15-14+,21-16+/t20-,22+,23?,24+,25+/m0/s1.
What are the key properties of (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one?
(3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one has a molecular weight of 482.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one is sourced from PubChem (CID 177402789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).