6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one

C43H40O3 — CID 100983524

IUPAC6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC1(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(=O)C1(c1ccccc1)O2
InChIInChI=1S/C43H40O3/c1-40(2,3)33-27-34(41(4,5)6)38-35(28-33)45-43(32-25-17-10-18-26-32)39(44)36(29-19-11-7-12-20-29)37(30-21-13-8-14-22-30)42(43,46-38)31-23-15-9-16-24-31/h7-28H,1-6H3
InChIKeyULXRPUCAJWLMHR-UHFFFAOYSA-N
MW604.79 g/mol
LogP10.04
Rot. Bonds4

About 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one

6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one (PubChem CID 100983524) has the molecular formula C43H40O3 and a molecular weight of 604.79 g/mol. Its IUPAC name is 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one.

Molecular Properties

Compound Name6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one
PubChem CID100983524
Molecular FormulaC43H40O3
Molecular Weight604.79 g/mol
Exact Mass604.30
IUPAC Name6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC1(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(=O)C1(c1ccccc1)O2
InChIInChI=1S/C43H40O3/c1-40(2,3)33-27-34(41(4,5)6)38-35(28-33)45-43(32-25-17-10-18-26-32)39(44)36(29-19-11-7-12-20-29)37(30-21-13-8-14-22-30)42(43,46-38)31-23-15-9-16-24-31/h7-28H,1-6H3
InChIKeyULXRPUCAJWLMHR-UHFFFAOYSA-N
XLogP10.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one
CID 100983529
6,8-ditert-butyl-3-phenylchromen-2-one
CID 26967072
2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid
CID 138628416
4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole
CID 165162008
4,6-ditert-butyl-4'-methyl-3'-trimethylsilylspiro[1-benzofuran-2,5'-furan]-2',3-dione
CID 11133141
(2R,3R)-5,7-ditert-butyl-2,3-diphenyl-2,3-dihydro-1,4-benzoxathiine
CID 102022126
7,9-ditert-butyl-10a-hydroxyindeno[2,1-b][1,4]benzoxazin-11-one
CID 15497035
3,6-dimethyl-2,3a,5,6a-tetraphenylfuro[3,2-b]furan
CID 15650118
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate
CID 118530084
4,4,5,5-tetraphenyl-1,3-dioxolan-2-one
CID 86177862

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one?
The IUPAC name of 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one (CID 100983524) is 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one.
What is the SMILES notation for 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one?
The canonical SMILES for 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC1(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(=O)C1(c1ccccc1)O2.
What is the InChIKey of 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one?
The InChIKey is ULXRPUCAJWLMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O3/c1-40(2,3)33-27-34(41(4,5)6)38-35(28-33)45-43(32-25-17-10-18-26-32)39(44)36(29-19-11-7-12-20-29)37(30-21-13-8-14-22-30)42(43,46-38)31-23-15-9-16-24-31/h7-28H,1-6H3.
What are the key properties of 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one?
6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one has a molecular weight of 604.79 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-one is sourced from PubChem (CID 100983524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).