[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate

C27H46O7 — CID 67800482

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate
SMILESCCC=CC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)32-20-22-24(29)25(30)26(31)27(34-22)33-21(2)3/h5-6,8-9,11-12,21-22,24-27,29-31H,4,7,10,13-20H2,1-3H3/b6-5?,9-8-,12-11-/t22-,24-,25+,26-,27+/m1/s1
InChIKeyGONXTWXILMKCCU-JFNJJCAUSA-N
MW482.66 g/mol
LogP4.35
Rot. Bonds17

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate (PubChem CID 67800482) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate
PubChem CID67800482
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate
SMILESCCC=CC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)32-20-22-24(29)25(30)26(31)27(34-22)33-21(2)3/h5-6,8-9,11-12,21-22,24-27,29-31H,4,7,10,13-20H2,1-3H3/b6-5?,9-8-,12-11-/t22-,24-,25+,26-,27+/m1/s1
InChIKeyGONXTWXILMKCCU-JFNJJCAUSA-N
XLogP4.35
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 54285262
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
[(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
CID 125416651
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate
CID 73157033
[2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 130467958
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 172897928
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate
CID 73046297
[(2S)-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 10327860

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate (CID 67800482) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate is CCC=CC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate?
The InChIKey is GONXTWXILMKCCU-JFNJJCAUSA-N. The full InChI is InChI=1S/C27H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)32-20-22-24(29)25(30)26(31)27(34-22)33-21(2)3/h5-6,8-9,11-12,21-22,24-27,29-31H,4,7,10,13-20H2,1-3H3/b6-5?,9-8-,12-11-/t22-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate has a molecular weight of 482.66 g/mol, XLogP of 4.35, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 67800482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).