(3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one

C14H26O5 — CID 170990817

IUPAC(3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one
SMILESCC(O)C(C)CCCCC(O)[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C14H26O5/c1-9(10(2)16)5-3-4-6-13(17)12-7-11(8-15)19-14(12)18/h9-13,15-17H,3-8H2,1-2H3/t9?,10?,11-,12-,13?/m0/s1
InChIKeyVZLOZRVLXLUWRL-DNDUJMJNSA-N
MW274.36 g/mol
LogP0.85
Rot. Bonds8

About (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one

(3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one (PubChem CID 170990817) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one
PubChem CID170990817
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name(3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one
SMILESCC(O)C(C)CCCCC(O)[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C14H26O5/c1-9(10(2)16)5-3-4-6-13(17)12-7-11(8-15)19-14(12)18/h9-13,15-17H,3-8H2,1-2H3/t9?,10?,11-,12-,13?/m0/s1
InChIKeyVZLOZRVLXLUWRL-DNDUJMJNSA-N
XLogP0.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.85
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 (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one (CID 170990817) is (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one is CC(O)C(C)CCCCC(O)[C@@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is VZLOZRVLXLUWRL-DNDUJMJNSA-N. The full InChI is InChI=1S/C14H26O5/c1-9(10(2)16)5-3-4-6-13(17)12-7-11(8-15)19-14(12)18/h9-13,15-17H,3-8H2,1-2H3/t9?,10?,11-,12-,13?/m0/s1.
What are the key properties of (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one?
(3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 274.36 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(1,7-dihydroxy-6-methyloctyl)-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 170990817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).