[(9R,10S)-8,8-dimethyl-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

C34H38O11 — CID 11758601

About [(9R,10S)-8,8-dimethyl-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,10S)-8,8-dimethyl-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 11758601) has the molecular formula C34H38O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is [(9R,10S)-8,8-dimethyl-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,10S)-8,8-dimethyl-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: 11758601
• Molecular Formula: C34H38O11
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.24
• IUPAC Name: [(9R,10S)-8,8-dimethyl-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
• SMILES: CC1(C)Oc2ccc3ccc(=O)oc3c2[C@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C34H38O11/c1-28(2)23(42-27(39)34-16-14-32(8,25(37)45-34)30(34,5)6)22(20-18(43-28)11-9-17-10-12-19(35)40-21(17)20)41-26(38)33-15-13-31(7,24(36)44-33)29(33,3)4/h9-12,22-23H,13-16H2,1-8H3/t22-,23+,31-,32-,33+,34+/m0/s1
• InChIKey: ZJIDTNTWJHYPGM-YXBFDJINSA-N
• XLogP: 4.70
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9R,10S)-8,8-dimethyl-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,10S)-8,8-dimethyl-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 11758601) is [(9R,10S)-8,8-dimethyl-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,10S)-8,8-dimethyl-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,10S)-8,8-dimethyl-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 CC1(C)Oc2ccc3ccc(=O)oc3c2[C@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.

What is the InChIKey of [(9R,10S)-8,8-dimethyl-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 ZJIDTNTWJHYPGM-YXBFDJINSA-N. The full InChI is InChI=1S/C34H38O11/c1-28(2)23(42-27(39)34-16-14-32(8,25(37)45-34)30(34,5)6)22(20-18(43-28)11-9-17-10-12-19(35)40-21(17)20)41-26(38)33-15-13-31(7,24(36)44-33)29(33,3)4/h9-12,22-23H,13-16H2,1-8H3/t22-,23+,31-,32-,33+,34+/m0/s1.

What are the key properties of [(9R,10S)-8,8-dimethyl-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,10S)-8,8-dimethyl-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 622.67 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S)-8,8-dimethyl-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 11758601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).