(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate

C24H28O9S — CID 166033883

IUPAC(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate
SMILESCC1(C)OC2[C@H](OC(COS(=O)(=O)Oc3ccc(-c4ccccc4)cc3)[C@@H]3OC(C)(C)O[C@H]23)O1
InChIInChI=1S/C24H28O9S/c1-23(2)29-19-18(28-22-21(20(19)30-23)31-24(3,4)32-22)14-27-34(25,26)33-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18-22H,14H2,1-4H3/t18?,19-,20-,21?,22+/m0/s1
InChIKeyQBJWEFSVVBDZOM-ZHGPVEJGSA-N
MW492.55 g/mol
LogP3.39
Rot. Bonds6

About (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate

(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate (PubChem CID 166033883) has the molecular formula C24H28O9S and a molecular weight of 492.55 g/mol. Its IUPAC name is (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate.

Molecular Properties

Compound Name(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate
PubChem CID166033883
Molecular FormulaC24H28O9S
Molecular Weight492.55 g/mol
Exact Mass492.15
IUPAC Name(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate
SMILESCC1(C)OC2[C@H](OC(COS(=O)(=O)Oc3ccc(-c4ccccc4)cc3)[C@@H]3OC(C)(C)O[C@H]23)O1
InChIInChI=1S/C24H28O9S/c1-23(2)29-19-18(28-22-21(20(19)30-23)31-24(3,4)32-22)14-27-34(25,26)33-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18-22H,14H2,1-4H3/t18?,19-,20-,21?,22+/m0/s1
InChIKeyQBJWEFSVVBDZOM-ZHGPVEJGSA-N
XLogP3.39
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate?
The IUPAC name of (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate (CID 166033883) is (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate.
What is the SMILES notation for (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate?
The canonical SMILES for (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate is CC1(C)OC2[C@H](OC(COS(=O)(=O)Oc3ccc(-c4ccccc4)cc3)[C@@H]3OC(C)(C)O[C@H]23)O1.
What is the InChIKey of (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate?
The InChIKey is QBJWEFSVVBDZOM-ZHGPVEJGSA-N. The full InChI is InChI=1S/C24H28O9S/c1-23(2)29-19-18(28-22-21(20(19)30-23)31-24(3,4)32-22)14-27-34(25,26)33-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18-22H,14H2,1-4H3/t18?,19-,20-,21?,22+/m0/s1.
What are the key properties of (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate?
(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate has a molecular weight of 492.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate is sourced from PubChem (CID 166033883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).