(3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one

C9H14O4 — CID 177388612

IUPAC(3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C9H14O4/c1-4-7-8(12-5-11-3)6(2)13-9(7)10/h4,6,8H,5H2,1-3H3/b7-4+/t6-,8-/m0/s1
InChIKeyRCIALIXUMQSFDQ-OERSAZSNSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds3

About (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one

(3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 177388612) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
PubChem CID177388612
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C9H14O4/c1-4-7-8(12-5-11-3)6(2)13-9(7)10/h4,6,8H,5H2,1-3H3/b7-4+/t6-,8-/m0/s1
InChIKeyRCIALIXUMQSFDQ-OERSAZSNSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

Asperochrin D
CID 146682588
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 162415989
methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 59051300
[10-[4-Acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate
CID 162885781
methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 10512627
methyl (2Z)-2-(5-methyl-2-oxooxolan-3-ylidene)acetate
CID 10654703
prop-2-ynyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44179051
[2-Methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 162843978

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 177388612) is (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is C/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC.
What is the InChIKey of (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The InChIKey is RCIALIXUMQSFDQ-OERSAZSNSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7-8(12-5-11-3)6(2)13-9(7)10/h4,6,8H,5H2,1-3H3/b7-4+/t6-,8-/m0/s1.
What are the key properties of (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
(3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 186.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 177388612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).