[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

C27H46O10 — CID 138179367

IUPAC[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H46O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)36-21(18-34-20(2)29)19-35-27-26(33)25(32)24(31)22(17-28)37-27/h5-6,8-9,21-22,24-28,31-33H,3-4,7,10-19H2,1-2H3/b6-5-,9-8-
InChIKeyIPHZHKFYVQNZPM-AFJQJTPPSA-N
MW530.66 g/mol
LogP2.31
Rot. Bonds19

About [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 138179367) has the molecular formula C27H46O10 and a molecular weight of 530.66 g/mol. Its IUPAC name is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

Compound Name[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
PubChem CID138179367
Molecular FormulaC27H46O10
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Name[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H46O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)36-21(18-34-20(2)29)19-35-27-26(33)25(32)24(31)22(17-28)37-27/h5-6,8-9,21-22,24-28,31-33H,3-4,7,10-19H2,1-2H3/b6-5-,9-8-
InChIKeyIPHZHKFYVQNZPM-AFJQJTPPSA-N
XLogP2.31
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138242692
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 138196643
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
CID 138296807
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138223361
[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 138234317
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
CID 138192752
[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 138160942
[(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134722898
[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
CID 134776714
[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 138212265
[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 138143066
[(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate
CID 134762559

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?
The IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 138179367) is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.
What is the SMILES notation for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?
The canonical SMILES for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?
The InChIKey is IPHZHKFYVQNZPM-AFJQJTPPSA-N. The full InChI is InChI=1S/C27H46O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)36-21(18-34-20(2)29)19-35-27-26(33)25(32)24(31)22(17-28)37-27/h5-6,8-9,21-22,24-28,31-33H,3-4,7,10-19H2,1-2H3/b6-5-,9-8-.
What are the key properties of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 530.66 g/mol, XLogP of 2.31, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 138179367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).