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

C19H36O6 — CID 45378601

IUPAC1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one
SMILESCCCCCCCCCCCC(=O)CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O6/c1-2-3-4-5-6-7-8-9-10-11-14(21)12-16-17(23)18(24)19(25-16)15(22)13-20/h15-20,22-24H,2-13H2,1H3/t15-,16?,17+,18-,19-/m1/s1
InChIKeyDPGKPRWTPAUIBW-MGHBKMGSSA-N
MW360.49 g/mol
LogP1.71
Rot. Bonds14

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

1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one (PubChem CID 45378601) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one.

Molecular Properties

Compound Name1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one
PubChem CID45378601
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one
SMILESCCCCCCCCCCCC(=O)CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O6/c1-2-3-4-5-6-7-8-9-10-11-14(21)12-16-17(23)18(24)19(25-16)15(22)13-20/h15-20,22-24H,2-13H2,1H3/t15-,16?,17+,18-,19-/m1/s1
InChIKeyDPGKPRWTPAUIBW-MGHBKMGSSA-N
XLogP1.71
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.71
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]tridecan-2-one?
The IUPAC name of 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one (CID 45378601) is 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one.
What is the SMILES notation for 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one?
The canonical SMILES for 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one is CCCCCCCCCCCC(=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]tridecan-2-one?
The InChIKey is DPGKPRWTPAUIBW-MGHBKMGSSA-N. The full InChI is InChI=1S/C19H36O6/c1-2-3-4-5-6-7-8-9-10-11-14(21)12-16-17(23)18(24)19(25-16)15(22)13-20/h15-20,22-24H,2-13H2,1H3/t15-,16?,17+,18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one?
1-[(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]tridecan-2-one has a molecular weight of 360.49 g/mol, XLogP of 1.71, 14 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]tridecan-2-one is sourced from PubChem (CID 45378601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).