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

C24H40O5 — CID 135015379

IUPAC[(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)[C@@H](C=CC)CC
InChIInChI=1S/C24H40O5/c1-9-13-15-17(5)24(27-8)18(6)21(28-19(7)25)16-22(29-23(26)12-4)20(11-3)14-10-2/h9-10,12-14,17-18,20-22,24H,4,11,15-16H2,1-3,5-8H3/b13-9+,14-10?/t17-,18-,20+,21+,22+,24+/m0/s1
InChIKeyXBRFMGQDSHKXBO-SXYYEFNCSA-N
MW408.58 g/mol
LogP5.26
Rot. Bonds14

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

[(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate (PubChem CID 135015379) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate
PubChem CID135015379
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)[C@@H](C=CC)CC
InChIInChI=1S/C24H40O5/c1-9-13-15-17(5)24(27-8)18(6)21(28-19(7)25)16-22(29-23(26)12-4)20(11-3)14-10-2/h9-10,12-14,17-18,20-22,24H,4,11,15-16H2,1-3,5-8H3/b13-9+,14-10?/t17-,18-,20+,21+,22+,24+/m0/s1
InChIKeyXBRFMGQDSHKXBO-SXYYEFNCSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate?
The IUPAC name of [(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) is [(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate.
What is the SMILES notation for [(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate?
The canonical SMILES for [(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate is C=CC(=O)O[C@H](C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C)[C@@H](C=CC)CC.
What is the InChIKey of [(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate?
The InChIKey is XBRFMGQDSHKXBO-SXYYEFNCSA-N. The full InChI is InChI=1S/C24H40O5/c1-9-13-15-17(5)24(27-8)18(6)21(28-19(7)25)16-22(29-23(26)12-4)20(11-3)14-10-2/h9-10,12-14,17-18,20-22,24H,4,11,15-16H2,1-3,5-8H3/b13-9+,14-10?/t17-,18-,20+,21+,22+,24+/m0/s1.
What are the key properties of [(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate?
[(4R,5R,7R,8S,9R,10S,12E)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 5.26, 14 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)-7-acetyloxy-4-ethyl-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-yl] prop-2-enoate is sourced from PubChem (CID 135015379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).