(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one

C13H22O5 — CID 146018103

IUPAC(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one
SMILESCOCCOCOC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C
InChIInChI=1S/C13H22O5/c1-9(2)12-10(3)11(18-13(12)14)7-17-8-16-6-5-15-4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyLDNPWWHOSZBZPZ-GHMZBOCLSA-N
MW258.31 g/mol
LogP1.52
Rot. Bonds7

About (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one

(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one (PubChem CID 146018103) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one
PubChem CID146018103
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one
SMILESCOCCOCOC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C
InChIInChI=1S/C13H22O5/c1-9(2)12-10(3)11(18-13(12)14)7-17-8-16-6-5-15-4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyLDNPWWHOSZBZPZ-GHMZBOCLSA-N
XLogP1.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 342660
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 146018107
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 146018110
5-[2-(1,3-Dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10705326
(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one
CID 11356099
ethyl (3aS,6aR)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 11735750
ethyl (3aS,6aR)-5,6a-dimethyl-3,3a-dihydro-2H-furo[2,3-b]furan-4-carboxylate
CID 15175280
methyl (3aR,6aS)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148499
methyl (3aR,6aR)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148500
methyl (3aS,6aS)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148501
methyl (3aS,6aR)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148502
ethyl (3aR,6aS)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 102007560

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one?
The IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one (CID 146018103) is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one.
What is the SMILES notation for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one?
The canonical SMILES for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one is COCCOCOC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C.
What is the InChIKey of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one?
The InChIKey is LDNPWWHOSZBZPZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)12-10(3)11(18-13(12)14)7-17-8-16-6-5-15-4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one?
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one has a molecular weight of 258.31 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one is sourced from PubChem (CID 146018103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).