(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid

C10H14O5 — CID 131357578

IUPAC(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid
SMILESCOC(=O)C1=C[C@H](C)C[C@@H](C(=O)O)OC1
InChIInChI=1S/C10H14O5/c1-6-3-7(10(13)14-2)5-15-8(4-6)9(11)12/h3,6,8H,4-5H2,1-2H3,(H,11,12)/t6-,8-/m0/s1
InChIKeyQBXXEPGEWLTPGR-XPUUQOCRSA-N
MW214.22 g/mol
LogP0.60
Rot. Bonds2

About (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid

(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid (PubChem CID 131357578) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid
PubChem CID131357578
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid
SMILESCOC(=O)C1=C[C@H](C)C[C@@H](C(=O)O)OC1
InChIInChI=1S/C10H14O5/c1-6-3-7(10(13)14-2)5-15-8(4-6)9(11)12/h3,6,8H,4-5H2,1-2H3,(H,11,12)/t6-,8-/m0/s1
InChIKeyQBXXEPGEWLTPGR-XPUUQOCRSA-N
XLogP0.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid?
The IUPAC name of (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid (CID 131357578) is (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid is COC(=O)C1=C[C@H](C)C[C@@H](C(=O)O)OC1.
What is the InChIKey of (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid?
The InChIKey is QBXXEPGEWLTPGR-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H14O5/c1-6-3-7(10(13)14-2)5-15-8(4-6)9(11)12/h3,6,8H,4-5H2,1-2H3,(H,11,12)/t6-,8-/m0/s1.
What are the key properties of (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid?
(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid is sourced from PubChem (CID 131357578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).