[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane

C33H39OPS — CID 10994865

IUPAC[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C33H39OPS/c1-21-13-22(2)16-26(15-21)35(27-17-23(3)14-24(4)18-27)29-10-8-7-9-28(29)31-34-30-19-25-11-12-33(30,20-36-31)32(25,5)6/h7-10,13-18,25,30-31H,11-12,19-20H2,1-6H3/t25-,30-,31-,33-/m1/s1
InChIKeyJDOKFPQZXXKXRS-FNDGNHFYSA-N
MW514.72 g/mol
LogP7.64
Rot. Bonds4

About [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane

[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane (PubChem CID 10994865) has the molecular formula C33H39OPS and a molecular weight of 514.72 g/mol. Its IUPAC name is [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane
PubChem CID10994865
Molecular FormulaC33H39OPS
Molecular Weight514.72 g/mol
Exact Mass514.25
IUPAC Name[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C33H39OPS/c1-21-13-22(2)16-26(15-21)35(27-17-23(3)14-24(4)18-27)29-10-8-7-9-28(29)31-34-30-19-25-11-12-33(30,20-36-31)32(25,5)6/h7-10,13-18,25,30-31H,11-12,19-20H2,1-6H3/t25-,30-,31-,33-/m1/s1
InChIKeyJDOKFPQZXXKXRS-FNDGNHFYSA-N
XLogP7.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane?
The IUPAC name of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane (CID 10994865) is [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane.
What is the SMILES notation for [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane?
The canonical SMILES for [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1.
What is the InChIKey of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane?
The InChIKey is JDOKFPQZXXKXRS-FNDGNHFYSA-N. The full InChI is InChI=1S/C33H39OPS/c1-21-13-22(2)16-26(15-21)35(27-17-23(3)14-24(4)18-27)29-10-8-7-9-28(29)31-34-30-19-25-11-12-33(30,20-36-31)32(25,5)6/h7-10,13-18,25,30-31H,11-12,19-20H2,1-6H3/t25-,30-,31-,33-/m1/s1.
What are the key properties of [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane?
[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 514.72 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 10994865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).