5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one

C36H26O4 — CID 100983529

IUPAC5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one
SMILESCOc1cccc2c1OC1(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(=O)C1(c1ccccc1)O2
InChIInChI=1S/C36H26O4/c1-38-29-23-14-24-30-33(29)40-35(27-19-10-4-11-20-27)32(26-17-8-3-9-18-26)31(25-15-6-2-7-16-25)34(37)36(35,39-30)28-21-12-5-13-22-28/h2-24H,1H3
InChIKeyBAHDSGNSYCZAJK-UHFFFAOYSA-N
MW522.60 g/mol
LogP7.45
Rot. Bonds5

About 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one

5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one (PubChem CID 100983529) has the molecular formula C36H26O4 and a molecular weight of 522.60 g/mol. Its IUPAC name is 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one.

Molecular Properties

Compound Name5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one
PubChem CID100983529
Molecular FormulaC36H26O4
Molecular Weight522.60 g/mol
Exact Mass522.18
IUPAC Name5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one
SMILESCOc1cccc2c1OC1(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(=O)C1(c1ccccc1)O2
InChIInChI=1S/C36H26O4/c1-38-29-23-14-24-30-33(29)40-35(27-19-10-4-11-20-27)32(26-17-8-3-9-18-26)31(25-15-6-2-7-16-25)34(37)36(35,39-30)28-21-12-5-13-22-28/h2-24H,1H3
InChIKeyBAHDSGNSYCZAJK-UHFFFAOYSA-N
XLogP7.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one
CID 100983524
(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one
CID 101477361
(2S)-6-methoxy-2-[(2R)-6-methoxy-3-oxo-2-phenyl-1-benzofuran-2-yl]-2-phenyl-1-benzofuran-3-one
CID 11826912
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
7-methoxy-2,2-dimethyl-1-benzofuran-3-one
CID 14126647
1,8-dimethoxy-9-(4-methoxyphenyl)-9-phenylxanthene
CID 15856539
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
7-methoxy-2-methyl-3-phenylinden-1-one
CID 101034748
1,3-dimethoxy-2-phenylbenzene;hydrochloride
CID 175871248
8-methoxy-3-nitro-3-phenyl-1H-quinoline-2,4-dione
CID 2793722
3-phenyl-4-(3,4,5-trimethoxyphenyl)furan-2,5-dione
CID 46225317
(1-methoxy-2,4-dimethyl-3,5-diphenylcyclopenta-2,4-dien-1-yl)benzene
CID 102256835

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one?
The IUPAC name of 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one (CID 100983529) is 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one.
What is the SMILES notation for 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one?
The canonical SMILES for 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one is COc1cccc2c1OC1(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(=O)C1(c1ccccc1)O2.
What is the InChIKey of 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one?
The InChIKey is BAHDSGNSYCZAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O4/c1-38-29-23-14-24-30-33(29)40-35(27-19-10-4-11-20-27)32(26-17-8-3-9-18-26)31(25-15-6-2-7-16-25)34(37)36(35,39-30)28-21-12-5-13-22-28/h2-24H,1H3.
What are the key properties of 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one?
5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one has a molecular weight of 522.60 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one is sourced from PubChem (CID 100983529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).