[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate

C23H42O5 — CID 135015378

IUPAC[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
SMILESCC=C[C@@H](CC)[C@@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)OCOC
InChIInChI=1S/C23H42O5/c1-9-12-14-17(4)23(26-8)18(5)21(28-19(6)24)15-22(27-16-25-7)20(11-3)13-10-2/h9-10,12-13,17-18,20-23H,11,14-16H2,1-8H3/b12-9+,13-10?/t17-,18-,20+,21+,22+,23+/m0/s1
InChIKeyAVIHLTHTPOOPFW-JUEBNFABSA-N
MW398.58 g/mol
LogP5.15
Rot. Bonds15

About [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate

[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate (PubChem CID 135015378) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate.

Molecular Properties

Compound Name[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
PubChem CID135015378
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
SMILESCC=C[C@@H](CC)[C@@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)OCOC
InChIInChI=1S/C23H42O5/c1-9-12-14-17(4)23(26-8)18(5)21(28-19(6)24)15-22(27-16-25-7)20(11-3)13-10-2/h9-10,12-13,17-18,20-23H,11,14-16H2,1-8H3/b12-9+,13-10?/t17-,18-,20+,21+,22+,23+/m0/s1
InChIKeyAVIHLTHTPOOPFW-JUEBNFABSA-N
XLogP5.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate with MolForge

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Related Compounds

(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane
CID 46855104
[(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate
CID 135015379
[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
CID 135015494
(4R,8R,9R,E)-9-((4S,6R)-6-((Z)-hex-4-en-1-yl)-2,2-dimethyl-1,3-dioxan-4-yl)-8-hydroxy-6-methyldec-6-en-4-yl acetate
CID 163319752
[(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate
CID 70401660
1-O-(4,8,12-trimethyltridec-3-enyl)-D-glucopyranoside tetraacetate
CID 70872895
Ethyl 3-prop-1-enylundecan-2-yl carbonate
CID 88740378
(11-Acetyloxy-9-methylheptadeca-1,16-dien-7-yl) acetate
CID 140136785
[(6Z)-12-acetyloxy-14-methylcyclopentadec-6-en-1-yl] acetate
CID 140136786
(10,10-Dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
CID 142528977
(10,10-Dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
CID 142528983
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate
CID 10435924

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
The IUPAC name of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate (CID 135015378) is [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate.
What is the SMILES notation for [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
The canonical SMILES for [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate is CC=C[C@@H](CC)[C@@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)OCOC.
What is the InChIKey of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
The InChIKey is AVIHLTHTPOOPFW-JUEBNFABSA-N. The full InChI is InChI=1S/C23H42O5/c1-9-12-14-17(4)23(26-8)18(5)21(28-19(6)24)15-22(27-16-25-7)20(11-3)13-10-2/h9-10,12-13,17-18,20-23H,11,14-16H2,1-8H3/b12-9+,13-10?/t17-,18-,20+,21+,22+,23+/m0/s1.
What are the key properties of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate has a molecular weight of 398.58 g/mol, XLogP of 5.15, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-9-methoxy-5-(methoxymethoxy)-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate is sourced from PubChem (CID 135015378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).