[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

C25H42O6 — CID 59116781

IUPAC[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESC/C=C1\C[C@@H](CC(O)CO)O[C@@](C)(C(C)(C)/C=C/C=O)[C@H]1OC(=O)CCCCCCC
InChIInChI=1S/C25H42O6/c1-6-8-9-10-11-13-22(29)30-23-19(7-2)16-21(17-20(28)18-27)31-25(23,5)24(3,4)14-12-15-26/h7,12,14-15,20-21,23,27-28H,6,8-11,13,16-18H2,1-5H3/b14-12+,19-7+/t20?,21-,23-,25+/m0/s1
InChIKeyDYRVCBAXEOJIJF-ZCDHNGEISA-N
MW438.61 g/mol
LogP4.28
Rot. Bonds13

About [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 59116781) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
PubChem CID59116781
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESC/C=C1\C[C@@H](CC(O)CO)O[C@@](C)(C(C)(C)/C=C/C=O)[C@H]1OC(=O)CCCCCCC
InChIInChI=1S/C25H42O6/c1-6-8-9-10-11-13-22(29)30-23-19(7-2)16-21(17-20(28)18-27)31-25(23,5)24(3,4)14-12-15-26/h7,12,14-15,20-21,23,27-28H,6,8-11,13,16-18H2,1-5H3/b14-12+,19-7+/t20?,21-,23-,25+/m0/s1
InChIKeyDYRVCBAXEOJIJF-ZCDHNGEISA-N
XLogP4.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
CID 59116808
CID 59116808
CID 59116834
CID 59116834
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] propanoate
CID 90928032
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
[(2S,3R)-2-(hydroxymethyl)-5-oxooxolan-3-yl] tetradecanoate
CID 11359830
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327135
[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 100942208
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 59116781) is [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is C/C=C1\C[C@@H](CC(O)CO)O[C@@](C)(C(C)(C)/C=C/C=O)[C@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The InChIKey is DYRVCBAXEOJIJF-ZCDHNGEISA-N. The full InChI is InChI=1S/C25H42O6/c1-6-8-9-10-11-13-22(29)30-23-19(7-2)16-21(17-20(28)18-27)31-25(23,5)24(3,4)14-12-15-26/h7,12,14-15,20-21,23,27-28H,6,8-11,13,16-18H2,1-5H3/b14-12+,19-7+/t20?,21-,23-,25+/m0/s1.
What are the key properties of [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate has a molecular weight of 438.61 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is sourced from PubChem (CID 59116781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).