methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate

C24H22O5 — CID 102422377

IUPACmethyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate
SMILESCOC(=O)[C@]12COc3ccccc3[C@H]1C1=C(CCCC1=O)O[C@H]2c1ccccc1
InChIInChI=1S/C24H22O5/c1-27-23(26)24-14-28-18-12-6-5-10-16(18)21(24)20-17(25)11-7-13-19(20)29-22(24)15-8-3-2-4-9-15/h2-6,8-10,12,21-22H,7,11,13-14H2,1H3/t21-,22-,24+/m0/s1
InChIKeyTYWPSEDYSQWOAJ-WPFOTENUSA-N
MW390.44 g/mol
LogP4.10
Rot. Bonds2

About methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate

methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate (PubChem CID 102422377) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate
PubChem CID102422377
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Namemethyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate
SMILESCOC(=O)[C@]12COc3ccccc3[C@H]1C1=C(CCCC1=O)O[C@H]2c1ccccc1
InChIInChI=1S/C24H22O5/c1-27-23(26)24-14-28-18-12-6-5-10-16(18)21(24)20-17(25)11-7-13-19(20)29-22(24)15-8-3-2-4-9-15/h2-6,8-10,12,21-22H,7,11,13-14H2,1H3/t21-,22-,24+/m0/s1
InChIKeyTYWPSEDYSQWOAJ-WPFOTENUSA-N
XLogP4.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate with MolForge

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Related Compounds

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CID 102422371
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methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
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dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate?
The IUPAC name of methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate (CID 102422377) is methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate.
What is the SMILES notation for methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate?
The canonical SMILES for methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate is COC(=O)[C@]12COc3ccccc3[C@H]1C1=C(CCCC1=O)O[C@H]2c1ccccc1.
What is the InChIKey of methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate?
The InChIKey is TYWPSEDYSQWOAJ-WPFOTENUSA-N. The full InChI is InChI=1S/C24H22O5/c1-27-23(26)24-14-28-18-12-6-5-10-16(18)21(24)20-17(25)11-7-13-19(20)29-22(24)15-8-3-2-4-9-15/h2-6,8-10,12,21-22H,7,11,13-14H2,1H3/t21-,22-,24+/m0/s1.
What are the key properties of methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate?
methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate is sourced from PubChem (CID 102422377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).