[2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate

C62H110O9 — CID 54498305

IUPAC[2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC1([C@H]2OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@H]2OC(=O)CCCCCCCC=CCCCCCCCC)OCCO1
InChIInChI=1S/C62H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(63)67-55-62(68-52-53-69-62)61-60(71-59(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(54-66-61)70-58(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56,60-61H,4-24,31-55H2,1-3H3/t56-,60+,61-/m0/s1
InChIKeyYAQYUGIGVIYPSG-IKURSSGNSA-N
MW999.55 g/mol
LogP17.61
Rot. Bonds50

About [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate

[2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate (PubChem CID 54498305) has the molecular formula C62H110O9 and a molecular weight of 999.55 g/mol. Its IUPAC name is [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate.

Molecular Properties

Compound Name[2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate
PubChem CID54498305
Molecular FormulaC62H110O9
Molecular Weight999.55 g/mol
Exact Mass998.81
IUPAC Name[2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC1([C@H]2OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@H]2OC(=O)CCCCCCCC=CCCCCCCCC)OCCO1
InChIInChI=1S/C62H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(63)67-55-62(68-52-53-69-62)61-60(71-59(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(54-66-61)70-58(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56,60-61H,4-24,31-55H2,1-3H3/t56-,60+,61-/m0/s1
InChIKeyYAQYUGIGVIYPSG-IKURSSGNSA-N
XLogP17.61
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.55
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate?
The IUPAC name of [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate (CID 54498305) is [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate.
What is the SMILES notation for [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate?
The canonical SMILES for [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC1([C@H]2OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@H]2OC(=O)CCCCCCCC=CCCCCCCCC)OCCO1.
What is the InChIKey of [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate?
The InChIKey is YAQYUGIGVIYPSG-IKURSSGNSA-N. The full InChI is InChI=1S/C62H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(63)67-55-62(68-52-53-69-62)61-60(71-59(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(54-66-61)70-58(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56,60-61H,4-24,31-55H2,1-3H3/t56-,60+,61-/m0/s1.
What are the key properties of [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate?
[2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate has a molecular weight of 999.55 g/mol, XLogP of 17.61, 50 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3R,4S)-3,4-di(octadec-9-enoyloxy)oxolan-2-yl]-1,3-dioxolan-2-yl]methyl octadec-9-enoate is sourced from PubChem (CID 54498305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).