(1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione

C28H24O4 — CID 71529894

IUPAC(1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione
SMILESCC(C)C[C@]1(c2ccccc2)C(=O)OC(c2ccccc2)=C2C(=O)Oc3ccccc3[C@H]21
InChIInChI=1S/C28H24O4/c1-18(2)17-28(20-13-7-4-8-14-20)24-21-15-9-10-16-22(21)31-26(29)23(24)25(32-27(28)30)19-11-5-3-6-12-19/h3-16,18,24H,17H2,1-2H3/t24-,28-/m1/s1
InChIKeyOISVDCOVMGWSHF-UFHPHHKVSA-N
MW424.50 g/mol
LogP5.64
Rot. Bonds4

About (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione

(1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione (PubChem CID 71529894) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione.

Molecular Properties

Compound Name(1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione
PubChem CID71529894
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name(1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione
SMILESCC(C)C[C@]1(c2ccccc2)C(=O)OC(c2ccccc2)=C2C(=O)Oc3ccccc3[C@H]21
InChIInChI=1S/C28H24O4/c1-18(2)17-28(20-13-7-4-8-14-20)24-21-15-9-10-16-22(21)31-26(29)23(24)25(32-27(28)30)19-11-5-3-6-12-19/h3-16,18,24H,17H2,1-2H3/t24-,28-/m1/s1
InChIKeyOISVDCOVMGWSHF-UFHPHHKVSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione with MolForge

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Related Compounds

3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one
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CID 7047438
bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)
CID 139092664
2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde
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(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one
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2-(2-methylpropoxy)-2,4,5-triphenylfuran-3-one
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(4R)-3-methyl-2-phenyl-4-(2-phenylethynyl)-4H-chromene
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(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one
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5-ethyl-3,3-dimethyl-6-phenylpyran-2,4-dione
CID 22213990
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
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Frequently Asked Questions

What is the IUPAC name of (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione?
The IUPAC name of (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione (CID 71529894) is (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione.
What is the SMILES notation for (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione?
The canonical SMILES for (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione is CC(C)C[C@]1(c2ccccc2)C(=O)OC(c2ccccc2)=C2C(=O)Oc3ccccc3[C@H]21.
What is the InChIKey of (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione?
The InChIKey is OISVDCOVMGWSHF-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H24O4/c1-18(2)17-28(20-13-7-4-8-14-20)24-21-15-9-10-16-22(21)31-26(29)23(24)25(32-27(28)30)19-11-5-3-6-12-19/h3-16,18,24H,17H2,1-2H3/t24-,28-/m1/s1.
What are the key properties of (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione?
(1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione has a molecular weight of 424.50 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bS)-1-(2-methylpropyl)-1,4-diphenyl-10bH-pyrano[3,4-c]chromene-2,5-dione is sourced from PubChem (CID 71529894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).