(3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one

C31H58O3 — CID 11730500

IUPAC(3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C31H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(32)28(2)34-31(29)33/h10-11,28-30,32H,3-9,12-27H2,1-2H3/b11-10-/t28-,29-,30+/m1/s1
InChIKeyQBLAXSQJLRLDOX-FHUARAAQSA-N
MW478.80 g/mol
LogP9.46
Rot. Bonds24

About (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one

(3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one (PubChem CID 11730500) has the molecular formula C31H58O3 and a molecular weight of 478.80 g/mol. Its IUPAC name is (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one
PubChem CID11730500
Molecular FormulaC31H58O3
Molecular Weight478.80 g/mol
Exact Mass478.44
IUPAC Name(3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C31H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(32)28(2)34-31(29)33/h10-11,28-30,32H,3-9,12-27H2,1-2H3/b11-10-/t28-,29-,30+/m1/s1
InChIKeyQBLAXSQJLRLDOX-FHUARAAQSA-N
XLogP9.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.80
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one (CID 11730500) is (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one is CCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is QBLAXSQJLRLDOX-FHUARAAQSA-N. The full InChI is InChI=1S/C31H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(32)28(2)34-31(29)33/h10-11,28-30,32H,3-9,12-27H2,1-2H3/b11-10-/t28-,29-,30+/m1/s1.
What are the key properties of (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one?
(3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 478.80 g/mol, XLogP of 9.46, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 11730500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).