5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol

C34H36O6 — CID 101428875

IUPAC5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol
SMILESCC1(C)OCc2c(cc3ccccc3c2-c2c(O)ccc3c([C@@]45OCC(C)(C)[C@]4(C(C)(C)C)OO5)cccc23)O1
InChIInChI=1S/C34H36O6/c1-30(2,3)34-31(4,5)19-37-33(34,39-40-34)25-14-10-13-23-22(25)15-16-26(35)29(23)28-21-12-9-8-11-20(21)17-27-24(28)18-36-32(6,7)38-27/h8-17,35H,18-19H2,1-7H3/t33-,34-/m0/s1
InChIKeyPKSJXRHETMIKGS-HEVIKAOCSA-N
MW540.66 g/mol
LogP7.97
Rot. Bonds2

About 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol

5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol (PubChem CID 101428875) has the molecular formula C34H36O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol.

Molecular Properties

Compound Name5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol
PubChem CID101428875
Molecular FormulaC34H36O6
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol
SMILESCC1(C)OCc2c(cc3ccccc3c2-c2c(O)ccc3c([C@@]45OCC(C)(C)[C@]4(C(C)(C)C)OO5)cccc23)O1
InChIInChI=1S/C34H36O6/c1-30(2,3)34-31(4,5)19-37-33(34,39-40-34)25-14-10-13-23-22(25)15-16-26(35)29(23)28-21-12-9-8-11-20(21)17-27-24(28)18-36-32(6,7)38-27/h8-17,35H,18-19H2,1-7H3/t33-,34-/m0/s1
InChIKeyPKSJXRHETMIKGS-HEVIKAOCSA-N
XLogP7.97
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol?
The IUPAC name of 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol (CID 101428875) is 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol.
What is the SMILES notation for 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol?
The canonical SMILES for 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol is CC1(C)OCc2c(cc3ccccc3c2-c2c(O)ccc3c([C@@]45OCC(C)(C)[C@]4(C(C)(C)C)OO5)cccc23)O1.
What is the InChIKey of 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol?
The InChIKey is PKSJXRHETMIKGS-HEVIKAOCSA-N. The full InChI is InChI=1S/C34H36O6/c1-30(2,3)34-31(4,5)19-37-33(34,39-40-34)25-14-10-13-23-22(25)15-16-26(35)29(23)28-21-12-9-8-11-20(21)17-27-24(28)18-36-32(6,7)38-27/h8-17,35H,18-19H2,1-7H3/t33-,34-/m0/s1.
What are the key properties of 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol?
5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol has a molecular weight of 540.66 g/mol, XLogP of 7.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S)-5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-1-(2,2-dimethyl-4H-benzo[g][1,3]benzodioxin-5-yl)naphthalen-2-ol is sourced from PubChem (CID 101428875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).