dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

C9H10O5 — CID 10535942

IUPACdimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H](O1)[C@H]2C(=O)OC
InChIInChI=1S/C9H10O5/c1-12-8(10)5-3-4-6(7(4)14-5)9(11)13-2/h3-4,6-7H,1-2H3/t4-,6-,7-/m0/s1
InChIKeyVLGKZIAWRPXQER-QTSITTDLSA-N
MW198.17 g/mol
LogP-0.14
Rot. Bonds2

About dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (PubChem CID 10535942) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
PubChem CID10535942
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namedimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H](O1)[C@H]2C(=O)OC
InChIInChI=1S/C9H10O5/c1-12-8(10)5-3-4-6(7(4)14-5)9(11)13-2/h3-4,6-7H,1-2H3/t4-,6-,7-/m0/s1
InChIKeyVLGKZIAWRPXQER-QTSITTDLSA-N
XLogP-0.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate with MolForge

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Related Compounds

Rzwktofpjzayjo-gevipfjhsa-
CID 10774880
6-Acetyl-3-ethoxycarbonyl-2-oxabicyclo[3.1.0]hex-3-ene
CID 14243124
6-O-ethyl 3-O-methyl (1R,5R,6R)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
CID 102382385
6-O-ethyl 3-O-methyl (1R,5S,6S)-4-bromo-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
CID 101378288
ethyl (1R,5R,6R)-6-acetyl-2-oxabicyclo[3.1.0]hex-3-ene-3-carboxylate
CID 14243125
(1alpha,5alpha,6alpha)-2-Oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylic acid 3-ethyl 6-methyl ester
CID 14243127
dimethyl (3aS,4S,7aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,6-dicarboxylate
CID 21578276
dimethyl (2R,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate
CID 21578278
dimethyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate
CID 102355124
dimethyl (2S,3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate
CID 102355125
dimethyl (2S,3R,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate
CID 102355126

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The IUPAC name of dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (CID 10535942) is dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is COC(=O)C1=C[C@@H]2[C@H](O1)[C@H]2C(=O)OC.
What is the InChIKey of dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The InChIKey is VLGKZIAWRPXQER-QTSITTDLSA-N. The full InChI is InChI=1S/C9H10O5/c1-12-8(10)5-3-4-6(7(4)14-5)9(11)13-2/h3-4,6-7H,1-2H3/t4-,6-,7-/m0/s1.
What are the key properties of dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate has a molecular weight of 198.17 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S,6S)-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is sourced from PubChem (CID 10535942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).