(9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one

C36H42O10 — CID 101096703

About (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one

(9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one (PubChem CID 101096703) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one.

Molecular Properties

• Compound Name: (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one
• PubChem CID: 101096703
• Molecular Formula: C36H42O10
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.28
• IUPAC Name: (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one
• SMILES: COc1cc2c(c3oc(=O)cc(C)c13)[C@H](C(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](C(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2
• InChI: InChI=1S/C36H42O10/c1-17-15-20(37)43-25-21(17)18(42-10)16-19-22(25)23(26(38)35-13-11-33(8,28(40)45-35)31(35,4)5)24(30(2,3)44-19)27(39)36-14-12-34(9,29(41)46-36)32(36,6)7/h15-16,23-24H,11-14H2,1-10H3/t23-,24-,33-,34-,35+,36+/m0/s1
• InChIKey: KZAWQIXVMASRTG-CYGVDLAMSA-N
• XLogP: 5.36
• TPSA: 135.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one?

The IUPAC name of (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one (CID 101096703) is (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one.

What is the SMILES notation for (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one?

The canonical SMILES for (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one is COc1cc2c(c3oc(=O)cc(C)c13)[C@H](C(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](C(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2.

What is the InChIKey of (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one?

The InChIKey is KZAWQIXVMASRTG-CYGVDLAMSA-N. The full InChI is InChI=1S/C36H42O10/c1-17-15-20(37)43-25-21(17)18(42-10)16-19-22(25)23(26(38)35-13-11-33(8,28(40)45-35)31(35,4)5)24(30(2,3)44-19)27(39)36-14-12-34(9,29(41)46-36)32(36,6)7/h15-16,23-24H,11-14H2,1-10H3/t23-,24-,33-,34-,35+,36+/m0/s1.

What are the key properties of (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one?

(9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one has a molecular weight of 634.72 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10R)-5-methoxy-4,8,8-trimethyl-9,10-bis[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-9,10-dihydropyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 101096703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).