2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate

C32H62O10 — CID 91667948

IUPAC2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO
InChIInChI=1S/C32H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h28-29,31-35H,2-27H2,1H3/t28-,29-,31+,32-/m1/s1
InChIKeyDEKFZWMENCCOFU-LIKAHPKFSA-N
MW606.84 g/mol
LogP4.34
Rot. Bonds31

About 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate

2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate (PubChem CID 91667948) has the molecular formula C32H62O10 and a molecular weight of 606.84 g/mol. Its IUPAC name is 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate.

Molecular Properties

Compound Name2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate
PubChem CID91667948
Molecular FormulaC32H62O10
Molecular Weight606.84 g/mol
Exact Mass606.43
IUPAC Name2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO
InChIInChI=1S/C32H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h28-29,31-35H,2-27H2,1H3/t28-,29-,31+,32-/m1/s1
InChIKeyDEKFZWMENCCOFU-LIKAHPKFSA-N
XLogP4.34
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.84
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate?
The IUPAC name of 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate (CID 91667948) is 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate.
What is the SMILES notation for 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate?
The canonical SMILES for 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO.
What is the InChIKey of 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate?
The InChIKey is DEKFZWMENCCOFU-LIKAHPKFSA-N. The full InChI is InChI=1S/C32H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h28-29,31-35H,2-27H2,1H3/t28-,29-,31+,32-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate?
2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate has a molecular weight of 606.84 g/mol, XLogP of 4.34, 31 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate is sourced from PubChem (CID 91667948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).