[(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C19H26O7 — CID 10904631

IUPAC[(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@@H]2O[C@]12C
InChIInChI=1S/C19H26O7/c1-6-23-13(20)10-9-11(12-18(10,5)25-12)24-15(22)19-8-7-17(4,14(21)26-19)16(19,2)3/h10-12H,6-9H2,1-5H3/t10-,11-,12+,17+,18-,19-/m1/s1
InChIKeyPNCWEFNVKMMUKH-APMSNMIYSA-N
MW366.41 g/mol
LogP1.76
Rot. Bonds4

About [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10904631) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10904631
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@@H]2O[C@]12C
InChIInChI=1S/C19H26O7/c1-6-23-13(20)10-9-11(12-18(10,5)25-12)24-15(22)19-8-7-17(4,14(21)26-19)16(19,2)3/h10-12H,6-9H2,1-5H3/t10-,11-,12+,17+,18-,19-/m1/s1
InChIKeyPNCWEFNVKMMUKH-APMSNMIYSA-N
XLogP1.76
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 10904631) is [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@@H]2O[C@]12C.
What is the InChIKey of [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PNCWEFNVKMMUKH-APMSNMIYSA-N. The full InChI is InChI=1S/C19H26O7/c1-6-23-13(20)10-9-11(12-18(10,5)25-12)24-15(22)19-8-7-17(4,14(21)26-19)16(19,2)3/h10-12H,6-9H2,1-5H3/t10-,11-,12+,17+,18-,19-/m1/s1.
What are the key properties of [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10904631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).