[4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol

C30H33O2PS — CID 101359096

IUPAC[4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccc(CO)cc1P(c1ccccc1)c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C30H33O2PS/c1-29(2)22-15-16-30(29)20-34-28(32-27(30)18-22)25-14-13-21(19-31)17-26(25)33(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,17,22,27-28,31H,15-16,18-20H2,1-2H3/t22-,27-,28-,30-/m1/s1
InChIKeyALFQSPYOKMDQDL-PDZBSLMJSA-N
MW488.63 g/mol
LogP5.89
Rot. Bonds5

About [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol

[4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol (PubChem CID 101359096) has the molecular formula C30H33O2PS and a molecular weight of 488.63 g/mol. Its IUPAC name is [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol.

Molecular Properties

Compound Name[4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol
PubChem CID101359096
Molecular FormulaC30H33O2PS
Molecular Weight488.63 g/mol
Exact Mass488.19
IUPAC Name[4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccc(CO)cc1P(c1ccccc1)c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C30H33O2PS/c1-29(2)22-15-16-30(29)20-34-28(32-27(30)18-22)25-14-13-21(19-31)17-26(25)33(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,17,22,27-28,31H,15-16,18-20H2,1-2H3/t22-,27-,28-,30-/m1/s1
InChIKeyALFQSPYOKMDQDL-PDZBSLMJSA-N
XLogP5.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol?
The IUPAC name of [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol (CID 101359096) is [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol.
What is the SMILES notation for [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol?
The canonical SMILES for [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol is CC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccc(CO)cc1P(c1ccccc1)c1ccccc1)O[C@@H]3C2.
What is the InChIKey of [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol?
The InChIKey is ALFQSPYOKMDQDL-PDZBSLMJSA-N. The full InChI is InChI=1S/C30H33O2PS/c1-29(2)22-15-16-30(29)20-34-28(32-27(30)18-22)25-14-13-21(19-31)17-26(25)33(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,17,22,27-28,31H,15-16,18-20H2,1-2H3/t22-,27-,28-,30-/m1/s1.
What are the key properties of [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol?
[4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol has a molecular weight of 488.63 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-3-diphenylphosphanylphenyl]methanol is sourced from PubChem (CID 101359096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).