[(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C37H41NO11 — CID 25178024

IUPAC[(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1c(CC#N)c(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C37H41NO11/c1-18-19-10-11-21-22(23(19)44-26(39)20(18)12-17-38)24(45-29(42)36-15-13-34(8,27(40)48-36)32(36,4)5)25(31(2,3)47-21)46-30(43)37-16-14-35(9,28(41)49-37)33(37,6)7/h10-11,24-25H,12-16H2,1-9H3/t24-,25-,34+,35+,36-,37-/m1/s1
InChIKeyPEILOBFERFGHAU-PYISTNOASA-N
MW675.73 g/mol
LogP5.08
Rot. Bonds5

About [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 25178024) has the molecular formula C37H41NO11 and a molecular weight of 675.73 g/mol. Its IUPAC name is [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID25178024
Molecular FormulaC37H41NO11
Molecular Weight675.73 g/mol
Exact Mass675.27
IUPAC Name[(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1c(CC#N)c(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C37H41NO11/c1-18-19-10-11-21-22(23(19)44-26(39)20(18)12-17-38)24(45-29(42)36-15-13-34(8,27(40)48-36)32(36,4)5)25(31(2,3)47-21)46-30(43)37-16-14-35(9,28(41)49-37)33(37,6)7/h10-11,24-25H,12-16H2,1-9H3/t24-,25-,34+,35+,36-,37-/m1/s1
InChIKeyPEILOBFERFGHAU-PYISTNOASA-N
XLogP5.08
TPSA168.43 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-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 [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 25178024) is [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is Cc1c(CC#N)c(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PEILOBFERFGHAU-PYISTNOASA-N. The full InChI is InChI=1S/C37H41NO11/c1-18-19-10-11-21-22(23(19)44-26(39)20(18)12-17-38)24(45-29(42)36-15-13-34(8,27(40)48-36)32(36,4)5)25(31(2,3)47-21)46-30(43)37-16-14-35(9,28(41)49-37)33(37,6)7/h10-11,24-25H,12-16H2,1-9H3/t24-,25-,34+,35+,36-,37-/m1/s1.
What are the key properties of [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 675.73 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R)-3-(cyanomethyl)-4,8,8-trimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 25178024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).