2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate

C14H18O8 — CID 71730023

IUPAC2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@]2(C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O8/c1-5-21-9(15)8-7-10(16)22-13(7,2)6-14(8,11(17)19-3)12(18)20-4/h7-8H,5-6H2,1-4H3/t7-,8-,13-/m1/s1
InChIKeyKSXPGYBVNJWYBA-OTPXZMOZSA-N
MW314.29 g/mol
LogP-0.17
Rot. Bonds4

About 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate

2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate (PubChem CID 71730023) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
PubChem CID71730023
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@]2(C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O8/c1-5-21-9(15)8-7-10(16)22-13(7,2)6-14(8,11(17)19-3)12(18)20-4/h7-8H,5-6H2,1-4H3/t7-,8-,13-/m1/s1
InChIKeyKSXPGYBVNJWYBA-OTPXZMOZSA-N
XLogP-0.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate (CID 71730023) is 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate is CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@]2(C)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
The InChIKey is KSXPGYBVNJWYBA-OTPXZMOZSA-N. The full InChI is InChI=1S/C14H18O8/c1-5-21-9(15)8-7-10(16)22-13(7,2)6-14(8,11(17)19-3)12(18)20-4/h7-8H,5-6H2,1-4H3/t7-,8-,13-/m1/s1.
What are the key properties of 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate has a molecular weight of 314.29 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,3-O'-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate is sourced from PubChem (CID 71730023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).