(4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one

C15H20O5 — CID 163105247

IUPAC(4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one
SMILESC=C1C(=O)OC[C@H]1C[C@H]1O[C@@]1(C)C[C@@H]1C[C@@H](C)C(=O)O1
InChIInChI=1S/C15H20O5/c1-8-4-11(19-13(8)16)6-15(3)12(20-15)5-10-7-18-14(17)9(10)2/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15+/m1/s1
InChIKeyNPCAFXIZNMRXDO-GCJOFGIHSA-N
MW280.32 g/mol
LogP1.60
Rot. Bonds4

About (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one

(4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one (PubChem CID 163105247) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one
PubChem CID163105247
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one
SMILESC=C1C(=O)OC[C@H]1C[C@H]1O[C@@]1(C)C[C@@H]1C[C@@H](C)C(=O)O1
InChIInChI=1S/C15H20O5/c1-8-4-11(19-13(8)16)6-15(3)12(20-15)5-10-7-18-14(17)9(10)2/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15+/m1/s1
InChIKeyNPCAFXIZNMRXDO-GCJOFGIHSA-N
XLogP1.60
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one?
The IUPAC name of (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one (CID 163105247) is (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one.
What is the SMILES notation for (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one?
The canonical SMILES for (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one is C=C1C(=O)OC[C@H]1C[C@H]1O[C@@]1(C)C[C@@H]1C[C@@H](C)C(=O)O1.
What is the InChIKey of (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one?
The InChIKey is NPCAFXIZNMRXDO-GCJOFGIHSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-4-11(19-13(8)16)6-15(3)12(20-15)5-10-7-18-14(17)9(10)2/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15+/m1/s1.
What are the key properties of (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one?
(4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one has a molecular weight of 280.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one is sourced from PubChem (CID 163105247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).