(9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one

C36H42O9 — CID 101096697

About (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one

(9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one (PubChem CID 101096697) has the molecular formula C36H42O9 and a molecular weight of 618.72 g/mol. Its IUPAC name is (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one.

Molecular Properties

• Compound Name: (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one
• PubChem CID: 101096697
• Molecular Formula: C36H42O9
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.28
• IUPAC Name: (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one
• SMILES: Cc1cc2c(C)cc(=O)oc2c2c1OC(C)(C)[C@H](C(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@H]2C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C36H42O9/c1-17-16-20(37)42-25-19(17)15-18(2)24-22(25)21(26(38)35-13-11-33(9,28(40)44-35)31(35,5)6)23(30(3,4)43-24)27(39)36-14-12-34(10,29(41)45-36)32(36,7)8/h15-16,21,23H,11-14H2,1-10H3/t21-,23-,33-,34-,35+,36+/m0/s1
• InChIKey: VBRIGOSEAULXNT-SQLQZXDXSA-N
• XLogP: 5.66
• TPSA: 126.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one?

The IUPAC name of (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one (CID 101096697) is (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one.

What is the SMILES notation for (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one?

The canonical SMILES for (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one is Cc1cc2c(C)cc(=O)oc2c2c1OC(C)(C)[C@H](C(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@H]2C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.

What is the InChIKey of (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one?

The InChIKey is VBRIGOSEAULXNT-SQLQZXDXSA-N. The full InChI is InChI=1S/C36H42O9/c1-17-16-20(37)42-25-19(17)15-18(2)24-22(25)21(26(38)35-13-11-33(9,28(40)44-35)31(35,5)6)23(30(3,4)43-24)27(39)36-14-12-34(10,29(41)45-36)32(36,7)8/h15-16,21,23H,11-14H2,1-10H3/t21-,23-,33-,34-,35+,36+/m0/s1.

What are the key properties of (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one?

(9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one has a molecular weight of 618.72 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10R)-4,6,8,8-tetramethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-f]chromen-2-one is sourced from PubChem (CID 101096697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).