[(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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

C35H40O12 — CID 100980471

IUPAC[(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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
SMILESCOc1cc2c(c3oc(=O)ccc13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2
InChIInChI=1S/C35H40O12/c1-29(2)24(44-28(40)35-15-13-33(8,26(38)47-35)31(35,5)6)23(43-27(39)34-14-12-32(7,25(37)46-34)30(34,3)4)21-19(45-29)16-18(41-9)17-10-11-20(36)42-22(17)21/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32-,33-,34-,35-/m1/s1
InChIKeyUZWUNBDTCMRVQF-JMNRDESESA-N
MW652.69 g/mol
LogP4.71
Rot. Bonds5

About [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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)-5-methoxy-8,8-dimethyl-2-oxo-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 100980471) has the molecular formula C35H40O12 and a molecular weight of 652.69 g/mol. Its IUPAC name is [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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)-5-methoxy-8,8-dimethyl-2-oxo-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 CID100980471
Molecular FormulaC35H40O12
Molecular Weight652.69 g/mol
Exact Mass652.25
IUPAC Name[(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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
SMILESCOc1cc2c(c3oc(=O)ccc13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2
InChIInChI=1S/C35H40O12/c1-29(2)24(44-28(40)35-15-13-33(8,26(38)47-35)31(35,5)6)23(43-27(39)34-14-12-32(7,25(37)46-34)30(34,3)4)21-19(45-29)16-18(41-9)17-10-11-20(36)42-22(17)21/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32-,33-,34-,35-/m1/s1
InChIKeyUZWUNBDTCMRVQF-JMNRDESESA-N
XLogP4.71
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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

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Frequently Asked Questions

What is the IUPAC name of [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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)-5-methoxy-8,8-dimethyl-2-oxo-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 100980471) is [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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)-5-methoxy-8,8-dimethyl-2-oxo-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)-5-methoxy-8,8-dimethyl-2-oxo-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 COc1cc2c(c3oc(=O)ccc13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2.
What is the InChIKey of [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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 UZWUNBDTCMRVQF-JMNRDESESA-N. The full InChI is InChI=1S/C35H40O12/c1-29(2)24(44-28(40)35-15-13-33(8,26(38)47-35)31(35,5)6)23(43-27(39)34-14-12-32(7,25(37)46-34)30(34,3)4)21-19(45-29)16-18(41-9)17-10-11-20(36)42-22(17)21/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32-,33-,34-,35-/m1/s1.
What are the key properties of [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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)-5-methoxy-8,8-dimethyl-2-oxo-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 652.69 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-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 100980471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).