3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol

C37H38O6 — CID 14983165

IUPAC3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol
SMILESCc1ccc(C2(c3ccc(C)cc3)CC34CC(c5ccc(C)cc5)(c5ccc(C)cc5)OOC3(O)CCC4(O)OO2)cc1
InChIInChI=1S/C37H38O6/c1-25-5-13-29(14-6-25)34(30-15-7-26(2)8-16-30)23-33-24-35(31-17-9-27(3)10-18-31,32-19-11-28(4)12-20-32)41-43-37(33,39)22-21-36(33,38)42-40-34/h5-20,38-39H,21-24H2,1-4H3
InChIKeyLGATVQMVURNGPN-UHFFFAOYSA-N
MW578.70 g/mol
LogP6.97
Rot. Bonds4

About 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol

3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol (PubChem CID 14983165) has the molecular formula C37H38O6 and a molecular weight of 578.70 g/mol. Its IUPAC name is 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol.

Molecular Properties

Compound Name3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol
PubChem CID14983165
Molecular FormulaC37H38O6
Molecular Weight578.70 g/mol
Exact Mass578.27
IUPAC Name3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol
SMILESCc1ccc(C2(c3ccc(C)cc3)CC34CC(c5ccc(C)cc5)(c5ccc(C)cc5)OOC3(O)CCC4(O)OO2)cc1
InChIInChI=1S/C37H38O6/c1-25-5-13-29(14-6-25)34(30-15-7-26(2)8-16-30)23-33-24-35(31-17-9-27(3)10-18-31,32-19-11-28(4)12-20-32)41-43-37(33,39)22-21-36(33,38)42-40-34/h5-20,38-39H,21-24H2,1-4H3
InChIKeyLGATVQMVURNGPN-UHFFFAOYSA-N
XLogP6.97
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(4-methylphenyl)-5,5-diphenyldioxolane
CID 14493901
ethane;1-(4-methylphenyl)cyclopropan-1-ol
CID 178045850
2,2-bis(4-methylphenyl)oxirane
CID 12692604
ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
CID 101086247
1-(4-methylphenyl)-4-propan-2-ylcyclohexan-1-ol
CID 63406811
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
CID 10639592
ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
CID 10067601
1-(1-cyclohexylcyclohexyl)-4-methylbenzene
CID 19365404
(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
CID 12038227
(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane
CID 101158468
ethane;1-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 143873127
ethane;[1-(4-methylphenyl)cyclopropyl]methanol
CID 177161781

Frequently Asked Questions

What is the IUPAC name of 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol?
The IUPAC name of 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol (CID 14983165) is 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol.
What is the SMILES notation for 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol?
The canonical SMILES for 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol is Cc1ccc(C2(c3ccc(C)cc3)CC34CC(c5ccc(C)cc5)(c5ccc(C)cc5)OOC3(O)CCC4(O)OO2)cc1.
What is the InChIKey of 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol?
The InChIKey is LGATVQMVURNGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O6/c1-25-5-13-29(14-6-25)34(30-15-7-26(2)8-16-30)23-33-24-35(31-17-9-27(3)10-18-31,32-19-11-28(4)12-20-32)41-43-37(33,39)22-21-36(33,38)42-40-34/h5-20,38-39H,21-24H2,1-4H3.
What are the key properties of 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol?
3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol has a molecular weight of 578.70 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,12,12-tetrakis(4-methylphenyl)-4,5,10,11-tetraoxatricyclo[7.4.0.01,6]tridecane-6,9-diol is sourced from PubChem (CID 14983165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).