(6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one

C23H42O6 — CID 10001862

IUPAC(6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
SMILESCOCOCC[C@H](CCO)[C@@H](/C=C(\C)CC/C=C(\C)CCCC(C)=O)OCOC
InChIInChI=1S/C23H42O6/c1-19(9-7-11-21(3)25)8-6-10-20(2)16-23(29-18-27-5)22(12-14-24)13-15-28-17-26-4/h8,16,22-24H,6-7,9-15,17-18H2,1-5H3/b19-8+,20-16+/t22-,23+/m0/s1
InChIKeyCZIOROQBBGBRRZ-LNCUMASBSA-N
MW414.58 g/mol
LogP4.42
Rot. Bonds19

About (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one

(6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one (PubChem CID 10001862) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one.

Molecular Properties

Compound Name(6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
PubChem CID10001862
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name(6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
SMILESCOCOCC[C@H](CCO)[C@@H](/C=C(\C)CC/C=C(\C)CCCC(C)=O)OCOC
InChIInChI=1S/C23H42O6/c1-19(9-7-11-21(3)25)8-6-10-20(2)16-23(29-18-27-5)22(12-14-24)13-15-28-17-26-4/h8,16,22-24H,6-7,9-15,17-18H2,1-5H3/b19-8+,20-16+/t22-,23+/m0/s1
InChIKeyCZIOROQBBGBRRZ-LNCUMASBSA-N
XLogP4.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E,12S,13R)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 10007147
(6E,10E,12S,13R)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 135678163
(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 135678176

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
The IUPAC name of (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one (CID 10001862) is (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one.
What is the SMILES notation for (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
The canonical SMILES for (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one is COCOCC[C@H](CCO)[C@@H](/C=C(\C)CC/C=C(\C)CCCC(C)=O)OCOC.
What is the InChIKey of (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
The InChIKey is CZIOROQBBGBRRZ-LNCUMASBSA-N. The full InChI is InChI=1S/C23H42O6/c1-19(9-7-11-21(3)25)8-6-10-20(2)16-23(29-18-27-5)22(12-14-24)13-15-28-17-26-4/h8,16,22-24H,6-7,9-15,17-18H2,1-5H3/b19-8+,20-16+/t22-,23+/m0/s1.
What are the key properties of (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
(6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one has a molecular weight of 414.58 g/mol, XLogP of 4.42, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one is sourced from PubChem (CID 10001862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).