dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate

C10H14O5 — CID 102183141

IUPACdimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OCC=CC[C@H]1C(=O)OC
InChIInChI=1S/C10H14O5/c1-13-9(11)7-5-3-4-6-15-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyDWAORQMGYXECNX-SFYZADRCSA-N
MW214.22 g/mol
LogP0.29
Rot. Bonds2

About dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate

dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate (PubChem CID 102183141) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate
PubChem CID102183141
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OCC=CC[C@H]1C(=O)OC
InChIInChI=1S/C10H14O5/c1-13-9(11)7-5-3-4-6-15-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyDWAORQMGYXECNX-SFYZADRCSA-N
XLogP0.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] butanoate
CID 131874289
dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
CID 11528852
(2-Oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate
CID 10997659
(1R,2R)-1-[carboxy(methoxy)methyl]-2-methoxycyclopent-3-ene-1-carboxylic acid
CID 22884879
Dipropan-2-yl 2-ethoxy-3-prop-2-enylbutanedioate
CID 22950084
dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate
CID 57160954
(2-Oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate
CID 59711398
dipropan-2-yl (3R)-2-ethoxy-3-prop-2-enylbutanedioate
CID 59875742
(2-Ethoxy-2-oxoethyl) 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161753
(2-Butoxy-2-oxoethyl) 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161754
(2-Methoxy-2-oxoethyl) 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161992
(2-Oxo-2-propan-2-yloxyethyl) 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162027

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate (CID 102183141) is dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate is COC(=O)[C@H]1OCC=CC[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate?
The InChIKey is DWAORQMGYXECNX-SFYZADRCSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-9(11)7-5-3-4-6-15-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate?
dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate is sourced from PubChem (CID 102183141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).