[3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one

C52H58O14 — CID 91227416

IUPAC[3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one
SMILESCc1c(C)c2ccc3c(c2oc1=O)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3.Cc1c(C)c2ccc3c(c2oc1=O)C=CC(C)(C)O3
InChIInChI=1S/C36H42O11.C16H16O3/c1-17-18(2)25(37)42-22-19(17)11-12-20-21(22)23(43-28(40)35-15-13-33(9,26(38)46-35)31(35,5)6)24(30(3,4)45-20)44-29(41)36-16-14-34(10,27(39)47-36)32(36,7)8;1-9-10(2)15(17)18-14-11(9)5-6-13-12(14)7-8-16(3,4)19-13/h11-12,23-24H,13-16H2,1-10H3;5-8H,1-4H3
InChIKeyLDGQUOWABDSSMN-UHFFFAOYSA-N
MW907.02 g/mol
LogP8.91
Rot. Bonds4

About [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one

[3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one (PubChem CID 91227416) has the molecular formula C52H58O14 and a molecular weight of 907.02 g/mol. Its IUPAC name is [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one.

Molecular Properties

Compound Name[3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one
PubChem CID91227416
Molecular FormulaC52H58O14
Molecular Weight907.02 g/mol
Exact Mass906.38
IUPAC Name[3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one
SMILESCc1c(C)c2ccc3c(c2oc1=O)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3.Cc1c(C)c2ccc3c(c2oc1=O)C=CC(C)(C)O3
InChIInChI=1S/C36H42O11.C16H16O3/c1-17-18(2)25(37)42-22-19(17)11-12-20-21(22)23(43-28(40)35-15-13-33(9,26(38)46-35)31(35,5)6)24(30(3,4)45-20)44-29(41)36-16-14-34(10,27(39)47-36)32(36,7)8;1-9-10(2)15(17)18-14-11(9)5-6-13-12(14)7-8-16(3,4)19-13/h11-12,23-24H,13-16H2,1-10H3;5-8H,1-4H3
InChIKeyLDGQUOWABDSSMN-UHFFFAOYSA-N
XLogP8.91
TPSA184.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.02
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one 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 [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one?
The IUPAC name of [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one (CID 91227416) is [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one.
What is the SMILES notation for [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one?
The canonical SMILES for [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one is Cc1c(C)c2ccc3c(c2oc1=O)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3.Cc1c(C)c2ccc3c(c2oc1=O)C=CC(C)(C)O3.
What is the InChIKey of [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one?
The InChIKey is LDGQUOWABDSSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O11.C16H16O3/c1-17-18(2)25(37)42-22-19(17)11-12-20-21(22)23(43-28(40)35-15-13-33(9,26(38)46-35)31(35,5)6)24(30(3,4)45-20)44-29(41)36-16-14-34(10,27(39)47-36)32(36,7)8;1-9-10(2)15(17)18-14-11(9)5-6-13-12(14)7-8-16(3,4)19-13/h11-12,23-24H,13-16H2,1-10H3;5-8H,1-4H3.
What are the key properties of [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one?
[3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one has a molecular weight of 907.02 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;3,4,8,8-tetramethylpyrano[2,3-f]chromen-2-one is sourced from PubChem (CID 91227416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).