1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one

C22H42O5 — CID 157434443

IUPAC1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)16-19-21(25)22(26)20(17-23)27-19/h19-23,25-26H,2-17H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyHNCLTIDCVNEMQC-CZYKHXBRSA-N
MW386.57 g/mol
LogP3.91
Rot. Bonds17

About 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one (PubChem CID 157434443) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one
PubChem CID157434443
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)16-19-21(25)22(26)20(17-23)27-19/h19-23,25-26H,2-17H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyHNCLTIDCVNEMQC-CZYKHXBRSA-N
XLogP3.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one (CID 157434443) is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one is CCCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one?
The InChIKey is HNCLTIDCVNEMQC-CZYKHXBRSA-N. The full InChI is InChI=1S/C22H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)16-19-21(25)22(26)20(17-23)27-19/h19-23,25-26H,2-17H2,1H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one?
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one has a molecular weight of 386.57 g/mol, XLogP of 3.91, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one is sourced from PubChem (CID 157434443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).