[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate

C42H80O7 — CID 118856081

IUPAC[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3/t37-,38+,41+,42+/m0/s1
InChIKeyONJPCDHZCFGTSI-NJYHNNHUSA-N
MW697.10 g/mol
LogP10.80
Rot. Bonds34

About [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate

[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate (PubChem CID 118856081) has the molecular formula C42H80O7 and a molecular weight of 697.10 g/mol. Its IUPAC name is [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate
PubChem CID118856081
Molecular FormulaC42H80O7
Molecular Weight697.10 g/mol
Exact Mass696.59
IUPAC Name[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3/t37-,38+,41+,42+/m0/s1
InChIKeyONJPCDHZCFGTSI-NJYHNNHUSA-N
XLogP10.80
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate?
The IUPAC name of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate (CID 118856081) is [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate.
What is the SMILES notation for [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate?
The canonical SMILES for [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate?
The InChIKey is ONJPCDHZCFGTSI-NJYHNNHUSA-N. The full InChI is InChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3/t37-,38+,41+,42+/m0/s1.
What are the key properties of [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate?
[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate has a molecular weight of 697.10 g/mol, XLogP of 10.80, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate is sourced from PubChem (CID 118856081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).