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

C27H48O7 — CID 54285262

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC[C@H]1OC(OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H48O7/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/h8-9,11-12,21-22,24-27,29-31H,4-7,10,13-20H2,1-3H3/t22-,24-,25+,26-,27?/m1/s1
InChIKeyRTQNDIKPBPHLBL-PMGSSBBTSA-N
MW484.67 g/mol
LogP4.58
Rot. Bonds18

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

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate (PubChem CID 54285262) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
PubChem CID54285262
Molecular FormulaC27H48O7
Molecular Weight484.67 g/mol
Exact Mass484.34
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC[C@H]1OC(OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H48O7/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/h8-9,11-12,21-22,24-27,29-31H,4-7,10,13-20H2,1-3H3/t22-,24-,25+,26-,27?/m1/s1
InChIKeyRTQNDIKPBPHLBL-PMGSSBBTSA-N
XLogP4.58
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.58
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'}

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Related Compounds

[(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
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
[(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
[(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
[(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)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 102065058
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate (CID 54285262) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H]1OC(OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate?
The InChIKey is RTQNDIKPBPHLBL-PMGSSBBTSA-N. The full InChI is InChI=1S/C27H48O7/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/h8-9,11-12,21-22,24-27,29-31H,4-7,10,13-20H2,1-3H3/t22-,24-,25+,26-,27?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate has a molecular weight of 484.67 g/mol, XLogP of 4.58, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate is sourced from PubChem (CID 54285262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).