tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium

C54H63O12S+ — CID 87624047

IUPACtris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium
SMILESCc1cc([S+](c2cc(C)c(OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)c(C)c2)c2cc(C)c(OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)c(C)c2)cc(C)c1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C54H63O12S/c1-28-22-34(23-29(2)37(28)61-43(58)52-19-16-49(13,40(55)64-52)46(52,7)8)67(35-24-30(3)38(31(4)25-35)62-44(59)53-20-17-50(14,41(56)65-53)47(53,9)10)36-26-32(5)39(33(6)27-36)63-45(60)54-21-18-51(15,42(57)66-54)48(54,11)12/h22-27H,16-21H2,1-15H3/q+1
InChIKeyTXQYMLYKZACJHA-UHFFFAOYSA-N
MW936.15 g/mol
LogP9.71
Rot. Bonds9

About tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium

tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium (PubChem CID 87624047) has the molecular formula C54H63O12S+ and a molecular weight of 936.15 g/mol. Its IUPAC name is tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Nametris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium
PubChem CID87624047
Molecular FormulaC54H63O12S+
Molecular Weight936.15 g/mol
Exact Mass935.40
IUPAC Nametris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium
SMILESCc1cc([S+](c2cc(C)c(OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)c(C)c2)c2cc(C)c(OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)c(C)c2)cc(C)c1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C54H63O12S/c1-28-22-34(23-29(2)37(28)61-43(58)52-19-16-49(13,40(55)64-52)46(52,7)8)67(35-24-30(3)38(31(4)25-35)62-44(59)53-20-17-50(14,41(56)65-53)47(53,9)10)36-26-32(5)39(33(6)27-36)63-45(60)54-21-18-51(15,42(57)66-54)48(54,11)12/h22-27H,16-21H2,1-15H3/q+1
InChIKeyTXQYMLYKZACJHA-UHFFFAOYSA-N
XLogP9.71
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.15
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium?
The IUPAC name of tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium (CID 87624047) is tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium.
What is the SMILES notation for tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium?
The canonical SMILES for tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium is Cc1cc([S+](c2cc(C)c(OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)c(C)c2)c2cc(C)c(OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)c(C)c2)cc(C)c1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium?
The InChIKey is TXQYMLYKZACJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63O12S/c1-28-22-34(23-29(2)37(28)61-43(58)52-19-16-49(13,40(55)64-52)46(52,7)8)67(35-24-30(3)38(31(4)25-35)62-44(59)53-20-17-50(14,41(56)65-53)47(53,9)10)36-26-32(5)39(33(6)27-36)63-45(60)54-21-18-51(15,42(57)66-54)48(54,11)12/h22-27H,16-21H2,1-15H3/q+1.
What are the key properties of tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium?
tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium has a molecular weight of 936.15 g/mol, XLogP of 9.71, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]sulfanium is sourced from PubChem (CID 87624047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).