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

C31H35OPS — CID 11027325

IUPAC[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3-methylphenyl)phosphane
SMILESCc1cccc(P(c2cccc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C31H35OPS/c1-21-9-7-11-24(17-21)33(25-12-8-10-22(2)18-25)27-14-6-5-13-26(27)29-32-28-19-23-15-16-31(28,20-34-29)30(23,3)4/h5-14,17-18,23,28-29H,15-16,19-20H2,1-4H3/t23-,28-,29-,31-/m1/s1
InChIKeyBGCOOUUFXNVXSR-MZFJRFAUSA-N
MW486.66 g/mol
LogP7.02
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-methylphenyl)phosphane

[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3-methylphenyl)phosphane (PubChem CID 11027325) has the molecular formula C31H35OPS and a molecular weight of 486.66 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-methylphenyl)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-methylphenyl)phosphane
PubChem CID11027325
Molecular FormulaC31H35OPS
Molecular Weight486.66 g/mol
Exact Mass486.21
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-methylphenyl)phosphane
SMILESCc1cccc(P(c2cccc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C31H35OPS/c1-21-9-7-11-24(17-21)33(25-12-8-10-22(2)18-25)27-14-6-5-13-26(27)29-32-28-19-23-15-16-31(28,20-34-29)30(23,3)4/h5-14,17-18,23,28-29H,15-16,19-20H2,1-4H3/t23-,28-,29-,31-/m1/s1
InChIKeyBGCOOUUFXNVXSR-MZFJRFAUSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.02
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-methylphenyl)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-methylphenyl)phosphane (CID 11027325) is [2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3-methylphenyl)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-methylphenyl)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-methylphenyl)phosphane is Cc1cccc(P(c2cccc(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-methylphenyl)phosphane?
The InChIKey is BGCOOUUFXNVXSR-MZFJRFAUSA-N. The full InChI is InChI=1S/C31H35OPS/c1-21-9-7-11-24(17-21)33(25-12-8-10-22(2)18-25)27-14-6-5-13-26(27)29-32-28-19-23-15-16-31(28,20-34-29)30(23,3)4/h5-14,17-18,23,28-29H,15-16,19-20H2,1-4H3/t23-,28-,29-,31-/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-methylphenyl)phosphane?
[2-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-bis(3-methylphenyl)phosphane has a molecular weight of 486.66 g/mol, XLogP of 7.02, 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-methylphenyl)phosphane is sourced from PubChem (CID 11027325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).