methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate

C9H14O5 — CID 11788906

IUPACmethyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C9H14O5/c1-11-7-5-14-6(9(7)13-3)4-8(10)12-2/h4,7,9H,5H2,1-3H3/b6-4+/t7-,9-/m1/s1
InChIKeyQQIZFMWYQPTMOR-NNDYZCQXSA-N
MW202.21 g/mol
LogP0.10
Rot. Bonds3

About methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate

methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate (PubChem CID 11788906) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate
PubChem CID11788906
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C9H14O5/c1-11-7-5-14-6(9(7)13-3)4-8(10)12-2/h4,7,9H,5H2,1-3H3/b6-4+/t7-,9-/m1/s1
InChIKeyQQIZFMWYQPTMOR-NNDYZCQXSA-N
XLogP0.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate (CID 11788906) is methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate is COC(=O)/C=C1/OC[C@@H](OC)[C@@H]1OC.
What is the InChIKey of methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate?
The InChIKey is QQIZFMWYQPTMOR-NNDYZCQXSA-N. The full InChI is InChI=1S/C9H14O5/c1-11-7-5-14-6(9(7)13-3)4-8(10)12-2/h4,7,9H,5H2,1-3H3/b6-4+/t7-,9-/m1/s1.
What are the key properties of methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate?
methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate has a molecular weight of 202.21 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate is sourced from PubChem (CID 11788906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).