[(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C40H44O12 — CID 57395363

IUPAC[(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2
InChIInChI=1S/C40H44O12/c1-19-11-12-21-20(17-19)26(41)24-22(46-10)18-23-25(27(24)47-21)28(48-32(44)39-15-13-37(8,30(42)51-39)35(39,4)5)29(34(2,3)50-23)49-33(45)40-16-14-38(9,31(43)52-40)36(40,6)7/h11-12,17-18,28-29H,13-16H2,1-10H3/t28-,29-,37?,38?,39?,40?/m1/s1
InChIKeyHKTXFVWXZLHUBT-GNVNBFNNSA-N
MW716.78 g/mol
LogP6.17
Rot. Bonds5

About [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 57395363) has the molecular formula C40H44O12 and a molecular weight of 716.78 g/mol. Its IUPAC name is [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID57395363
Molecular FormulaC40H44O12
Molecular Weight716.78 g/mol
Exact Mass716.28
IUPAC Name[(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2
InChIInChI=1S/C40H44O12/c1-19-11-12-21-20(17-19)26(41)24-22(46-10)18-23-25(27(24)47-21)28(48-32(44)39-15-13-37(8,30(42)51-39)35(39,4)5)29(34(2,3)50-23)49-33(45)40-16-14-38(9,31(43)52-40)36(40,6)7/h11-12,17-18,28-29H,13-16H2,1-10H3/t28-,29-,37?,38?,39?,40?/m1/s1
InChIKeyHKTXFVWXZLHUBT-GNVNBFNNSA-N
XLogP6.17
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 57395363) is [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2.
What is the InChIKey of [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is HKTXFVWXZLHUBT-GNVNBFNNSA-N. The full InChI is InChI=1S/C40H44O12/c1-19-11-12-21-20(17-19)26(41)24-22(46-10)18-23-25(27(24)47-21)28(48-32(44)39-15-13-37(8,30(42)51-39)35(39,4)5)29(34(2,3)50-23)49-33(45)40-16-14-38(9,31(43)52-40)36(40,6)7/h11-12,17-18,28-29H,13-16H2,1-10H3/t28-,29-,37?,38?,39?,40?/m1/s1.
What are the key properties of [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 716.78 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 57395363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).