1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one

C25H48O6 — CID 45378734

IUPAC1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)18-22-23(29)24(30)25(31-22)21(28)19-26/h21-26,28-30H,2-19H2,1H3/t21-,22?,23+,24-,25-/m1/s1
InChIKeyHBHNTSMKSAWQBD-FTNPEVCGSA-N
MW444.65 g/mol
LogP4.05
Rot. Bonds20

About 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one

1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one (PubChem CID 45378734) has the molecular formula C25H48O6 and a molecular weight of 444.65 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one.

Molecular Properties

Compound Name1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one
PubChem CID45378734
Molecular FormulaC25H48O6
Molecular Weight444.65 g/mol
Exact Mass444.35
IUPAC Name1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)18-22-23(29)24(30)25(31-22)21(28)19-26/h21-26,28-30H,2-19H2,1H3/t21-,22?,23+,24-,25-/m1/s1
InChIKeyHBHNTSMKSAWQBD-FTNPEVCGSA-N
XLogP4.05
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one?
The IUPAC name of 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one (CID 45378734) is 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one.
What is the SMILES notation for 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one?
The canonical SMILES for 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one is CCCCCCCCCCCCCCCCCC(=O)CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one?
The InChIKey is HBHNTSMKSAWQBD-FTNPEVCGSA-N. The full InChI is InChI=1S/C25H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)18-22-23(29)24(30)25(31-22)21(28)19-26/h21-26,28-30H,2-19H2,1H3/t21-,22?,23+,24-,25-/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one?
1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one has a molecular weight of 444.65 g/mol, XLogP of 4.05, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]nonadecan-2-one is sourced from PubChem (CID 45378734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).