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

C36H42O11 — CID 3011170

IUPAC[(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
InChIInChI=1S/C36H42O11/c1-10-18-17-20(37)19-11-12-21-22(23(19)42-18)24(43-28(40)35-15-13-33(8,26(38)46-35)31(35,4)5)25(30(2,3)45-21)44-29(41)36-16-14-34(9,27(39)47-36)32(36,6)7/h11-12,17,24-25H,10,13-16H2,1-9H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKeyMDMAPHCIZMIIJA-YVGZAEJESA-N
MW650.72 g/mol
LogP5.27
Rot. Bonds5

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

[(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 3011170) has the molecular formula C36H42O11 and a molecular weight of 650.72 g/mol. Its IUPAC name is [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID3011170
Molecular FormulaC36H42O11
Molecular Weight650.72 g/mol
Exact Mass650.27
IUPAC Name[(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
InChIInChI=1S/C36H42O11/c1-10-18-17-20(37)19-11-12-21-22(23(19)42-18)24(43-28(40)35-15-13-33(8,26(38)46-35)31(35,4)5)25(30(2,3)45-21)44-29(41)36-16-14-34(9,27(39)47-36)32(36,6)7/h11-12,17,24-25H,10,13-16H2,1-9H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKeyMDMAPHCIZMIIJA-YVGZAEJESA-N
XLogP5.27
TPSA144.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-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 [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 3011170) is [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3.
What is the InChIKey of [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MDMAPHCIZMIIJA-YVGZAEJESA-N. The full InChI is InChI=1S/C36H42O11/c1-10-18-17-20(37)19-11-12-21-22(23(19)42-18)24(43-28(40)35-15-13-33(8,26(38)46-35)31(35,4)5)25(30(2,3)45-21)44-29(41)36-16-14-34(9,27(39)47-36)32(36,6)7/h11-12,17,24-25H,10,13-16H2,1-9H3/t24-,25-,33?,34?,35?,36?/m1/s1.
What are the key properties of [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 650.72 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R)-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 3011170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).