(3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one

C14H24O5 — CID 134856595

IUPAC(3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one
SMILESCC(C[C@@]1(O)C(=O)O[C@H](C)[C@H]1C)OC1CCCCO1
InChIInChI=1S/C14H24O5/c1-9(18-12-6-4-5-7-17-12)8-14(16)10(2)11(3)19-13(14)15/h9-12,16H,4-8H2,1-3H3/t9?,10-,11-,12?,14+/m1/s1
InChIKeyPLTCMSGFNRNRIN-IADSSAPXSA-N
MW272.34 g/mol
LogP1.62
Rot. Bonds4

About (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one

(3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one (PubChem CID 134856595) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one
PubChem CID134856595
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one
SMILESCC(C[C@@]1(O)C(=O)O[C@H](C)[C@H]1C)OC1CCCCO1
InChIInChI=1S/C14H24O5/c1-9(18-12-6-4-5-7-17-12)8-14(16)10(2)11(3)19-13(14)15/h9-12,16H,4-8H2,1-3H3/t9?,10-,11-,12?,14+/m1/s1
InChIKeyPLTCMSGFNRNRIN-IADSSAPXSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one (CID 134856595) is (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one is CC(C[C@@]1(O)C(=O)O[C@H](C)[C@H]1C)OC1CCCCO1.
What is the InChIKey of (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one?
The InChIKey is PLTCMSGFNRNRIN-IADSSAPXSA-N. The full InChI is InChI=1S/C14H24O5/c1-9(18-12-6-4-5-7-17-12)8-14(16)10(2)11(3)19-13(14)15/h9-12,16H,4-8H2,1-3H3/t9?,10-,11-,12?,14+/m1/s1.
What are the key properties of (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one?
(3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one has a molecular weight of 272.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-hydroxy-4,5-dimethyl-3-[2-(oxan-2-yloxy)propyl]oxolan-2-one is sourced from PubChem (CID 134856595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).