methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate

C15H16O5 — CID 101360645

IUPACmethyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@@H]1O[C@H]21
InChIInChI=1S/C15H16O5/c1-15(2)19-11-9-6-7(14(16)17-3)4-5-8(9)10-12(18-10)13(11)20-15/h4-6,10-13H,1-3H3/t10-,11-,12-,13-/m1/s1
InChIKeyBVHIETWJPALOEY-FDYHWXHSSA-N
MW276.29 g/mol
LogP2.12
Rot. Bonds1

About methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate

methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate (PubChem CID 101360645) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate
PubChem CID101360645
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@@H]1O[C@H]21
InChIInChI=1S/C15H16O5/c1-15(2)19-11-9-6-7(14(16)17-3)4-5-8(9)10-12(18-10)13(11)20-15/h4-6,10-13H,1-3H3/t10-,11-,12-,13-/m1/s1
InChIKeyBVHIETWJPALOEY-FDYHWXHSSA-N
XLogP2.12
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate?
The IUPAC name of methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate (CID 101360645) is methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate?
The canonical SMILES for methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@@H]1O[C@H]21.
What is the InChIKey of methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate?
The InChIKey is BVHIETWJPALOEY-FDYHWXHSSA-N. The full InChI is InChI=1S/C15H16O5/c1-15(2)19-11-9-6-7(14(16)17-3)4-5-8(9)10-12(18-10)13(11)20-15/h4-6,10-13H,1-3H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate?
methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate is sourced from PubChem (CID 101360645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).