[(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate

C67H126O10 — CID 164608723

IUPAC[(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate
SMILES[2H]C(CCCCCCCCCCCCCCCC)C(=O)O[C@@H]1[C@H](OC(=O)C([2H])CCCCCCCCCCCCCCCC)[C@@H](OC(=O)C([2H])CCCCCCCCCCCCCCCC)C(OC)O[C@@H]1COC(=O)CCCCC
InChIInChI=1S/C67H126O10/c1-6-10-14-17-20-23-26-29-32-35-38-41-44-47-51-55-61(69)75-64-59(58-73-60(68)54-50-13-9-4)74-67(72-5)66(77-63(71)57-53-49-46-43-40-37-34-31-28-25-22-19-16-12-8-3)65(64)76-62(70)56-52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-2/h59,64-67H,6-58H2,1-5H3/t59-,64+,65+,66-,67?/m1/s1/i55D,56D,57D/t55?,56?,57?,59-,64+,65+,66-,67?
InChIKeyJHVBORNZRUFBGM-YGMVXKPGSA-N
MW1094.75 g/mol
LogP20.00
Rot. Bonds58

About [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate

[(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate (PubChem CID 164608723) has the molecular formula C67H126O10 and a molecular weight of 1094.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate
PubChem CID164608723
Molecular FormulaC67H126O10
Molecular Weight1094.75 g/mol
Exact Mass1093.95
IUPAC Name[(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate
SMILES[2H]C(CCCCCCCCCCCCCCCC)C(=O)O[C@@H]1[C@H](OC(=O)C([2H])CCCCCCCCCCCCCCCC)[C@@H](OC(=O)C([2H])CCCCCCCCCCCCCCCC)C(OC)O[C@@H]1COC(=O)CCCCC
InChIInChI=1S/C67H126O10/c1-6-10-14-17-20-23-26-29-32-35-38-41-44-47-51-55-61(69)75-64-59(58-73-60(68)54-50-13-9-4)74-67(72-5)66(77-63(71)57-53-49-46-43-40-37-34-31-28-25-22-19-16-12-8-3)65(64)76-62(70)56-52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-2/h59,64-67H,6-58H2,1-5H3/t59-,64+,65+,66-,67?/m1/s1/i55D,56D,57D/t55?,56?,57?,59-,64+,65+,66-,67?
InChIKeyJHVBORNZRUFBGM-YGMVXKPGSA-N
XLogP20.00
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.75
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate with MolForge

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Related Compounds

Rha2 C10-C10
CID 5458394
Sucrose Stearate
CID 66895039
Sucrose Palmitate
CID 21140494
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574
Sucrose, trilaurate
CID 44146249
Sucrose Tristearate
CID 46218595
Sucrose Myristate
CID 67196125
Sucrose Hexapalmitate
CID 75124253
6-Lauroyl ethyl glucoside
CID 11143640
Monogalactosyldiacylglycerol-palmitoyl
CID 10462651
Methyl Glucose Sesquistearate
CID 155145

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate?
The IUPAC name of [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate (CID 164608723) is [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate?
The canonical SMILES for [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate is [2H]C(CCCCCCCCCCCCCCCC)C(=O)O[C@@H]1[C@H](OC(=O)C([2H])CCCCCCCCCCCCCCCC)[C@@H](OC(=O)C([2H])CCCCCCCCCCCCCCCC)C(OC)O[C@@H]1COC(=O)CCCCC.
What is the InChIKey of [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate?
The InChIKey is JHVBORNZRUFBGM-YGMVXKPGSA-N. The full InChI is InChI=1S/C67H126O10/c1-6-10-14-17-20-23-26-29-32-35-38-41-44-47-51-55-61(69)75-64-59(58-73-60(68)54-50-13-9-4)74-67(72-5)66(77-63(71)57-53-49-46-43-40-37-34-31-28-25-22-19-16-12-8-3)65(64)76-62(70)56-52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-2/h59,64-67H,6-58H2,1-5H3/t59-,64+,65+,66-,67?/m1/s1/i55D,56D,57D/t55?,56?,57?,59-,64+,65+,66-,67?.
What are the key properties of [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate?
[(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate has a molecular weight of 1094.75 g/mol, XLogP of 20.00, 58 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4,5-bis(2-deuteriooctadecanoyloxy)-2-(hexanoyloxymethyl)-6-methoxyoxan-3-yl] 2-deuteriooctadecanoate is sourced from PubChem (CID 164608723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).