(4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one

C8H14O3 — CID 15317598

IUPAC(4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one
SMILESCO[C@@H]1C(=O)CO[C@@H]1C(C)C
InChIInChI=1S/C8H14O3/c1-5(2)7-8(10-3)6(9)4-11-7/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1
InChIKeyXMNSRSPKHPHWBS-HTQZYQBOSA-N
MW158.20 g/mol
LogP0.63
Rot. Bonds2

About (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one

(4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one (PubChem CID 15317598) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one.

Molecular Properties

Compound Name(4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one
PubChem CID15317598
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one
SMILESCO[C@@H]1C(=O)CO[C@@H]1C(C)C
InChIInChI=1S/C8H14O3/c1-5(2)7-8(10-3)6(9)4-11-7/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1
InChIKeyXMNSRSPKHPHWBS-HTQZYQBOSA-N
XLogP0.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one?
The IUPAC name of (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one (CID 15317598) is (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one.
What is the SMILES notation for (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one?
The canonical SMILES for (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one is CO[C@@H]1C(=O)CO[C@@H]1C(C)C.
What is the InChIKey of (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one?
The InChIKey is XMNSRSPKHPHWBS-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(2)7-8(10-3)6(9)4-11-7/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one?
(4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one is sourced from PubChem (CID 15317598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).