(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

C20H24O9 — CID 11888677

IUPAC(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H24O9/c1-19(2)26-12-13(27-19)15-18(29-20(3,4)28-15)25-14(12)17(22)24-11-9-7-6-8-10(11)16(21)23-5/h6-9,12-15,18H,1-5H3/t12-,13-,14-,15-,18+/m1/s1
InChIKeyAFMUCRKXGOPAKJ-DWJZYCCASA-N
MW408.40 g/mol
LogP1.78
Rot. Bonds3

About (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (PubChem CID 11888677) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
PubChem CID11888677
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H24O9/c1-19(2)26-12-13(27-19)15-18(29-20(3,4)28-15)25-14(12)17(22)24-11-9-7-6-8-10(11)16(21)23-5/h6-9,12-15,18H,1-5H3/t12-,13-,14-,15-,18+/m1/s1
InChIKeyAFMUCRKXGOPAKJ-DWJZYCCASA-N
XLogP1.78
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The IUPAC name of (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (CID 11888677) is (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.
What is the SMILES notation for (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The canonical SMILES for (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is COC(=O)c1ccccc1OC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The InChIKey is AFMUCRKXGOPAKJ-DWJZYCCASA-N. The full InChI is InChI=1S/C20H24O9/c1-19(2)26-12-13(27-19)15-18(29-20(3,4)28-15)25-14(12)17(22)24-11-9-7-6-8-10(11)16(21)23-5/h6-9,12-15,18H,1-5H3/t12-,13-,14-,15-,18+/m1/s1.
What are the key properties of (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate has a molecular weight of 408.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is sourced from PubChem (CID 11888677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).