[(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C37H44O11 — CID 100980477

IUPAC[(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)c1cc(=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/C37H44O11/c1-18(2)20-17-22(38)43-24-19(20)11-12-21-23(24)25(44-29(41)36-15-13-34(9,27(39)47-36)32(36,5)6)26(31(3,4)46-21)45-30(42)37-16-14-35(10,28(40)48-37)33(37,7)8/h11-12,17-18,25-26H,13-16H2,1-10H3/t25-,26-,34-,35-,36-,37-/m1/s1
InChIKeyAUFYDGCXSKWZEI-CYKXCPGNSA-N
MW664.75 g/mol
LogP5.83
Rot. Bonds5

About [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 100980477) has the molecular formula C37H44O11 and a molecular weight of 664.75 g/mol. Its IUPAC name is [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID100980477
Molecular FormulaC37H44O11
Molecular Weight664.75 g/mol
Exact Mass664.29
IUPAC Name[(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)c1cc(=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/C37H44O11/c1-18(2)20-17-22(38)43-24-19(20)11-12-21-23(24)25(44-29(41)36-15-13-34(9,27(39)47-36)32(36,5)6)26(31(3,4)46-21)45-30(42)37-16-14-35(10,28(40)48-37)33(37,7)8/h11-12,17-18,25-26H,13-16H2,1-10H3/t25-,26-,34-,35-,36-,37-/m1/s1
InChIKeyAUFYDGCXSKWZEI-CYKXCPGNSA-N
XLogP5.83
TPSA144.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 100980477) is [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)c1cc(=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)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is AUFYDGCXSKWZEI-CYKXCPGNSA-N. The full InChI is InChI=1S/C37H44O11/c1-18(2)20-17-22(38)43-24-19(20)11-12-21-23(24)25(44-29(41)36-15-13-34(9,27(39)47-36)32(36,5)6)26(31(3,4)46-21)45-30(42)37-16-14-35(10,28(40)48-37)33(37,7)8/h11-12,17-18,25-26H,13-16H2,1-10H3/t25-,26-,34-,35-,36-,37-/m1/s1.
What are the key properties of [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 664.75 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R)-8,8-dimethyl-2-oxo-4-propan-2-yl-9-[(1S,4S)-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,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 100980477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).