(1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

C31H35O2PS — CID 10983944

IUPAC(1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCc1cccc(P(=O)(c2cccc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C31H35O2PS/c1-21-9-7-11-24(17-21)34(32,25-12-8-10-22(2)18-25)27-14-6-5-13-26(27)29-33-28-19-23-15-16-31(28,20-35-29)30(23,3)4/h5-14,17-18,23,28-29H,15-16,19-20H2,1-4H3/t23-,28-,29-,31-/m1/s1
InChIKeyNNQZXZRDNRUTPN-MZFJRFAUSA-N
MW502.66 g/mol
LogP6.90
Rot. Bonds4

About (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

(1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (PubChem CID 10983944) has the molecular formula C31H35O2PS and a molecular weight of 502.66 g/mol. Its IUPAC name is (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.

Molecular Properties

Compound Name(1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
PubChem CID10983944
Molecular FormulaC31H35O2PS
Molecular Weight502.66 g/mol
Exact Mass502.21
IUPAC Name(1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCc1cccc(P(=O)(c2cccc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C31H35O2PS/c1-21-9-7-11-24(17-21)34(32,25-12-8-10-22(2)18-25)27-14-6-5-13-26(27)29-33-28-19-23-15-16-31(28,20-35-29)30(23,3)4/h5-14,17-18,23,28-29H,15-16,19-20H2,1-4H3/t23-,28-,29-,31-/m1/s1
InChIKeyNNQZXZRDNRUTPN-MZFJRFAUSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.90
H-Bond Donors ≤ 50
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 (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The IUPAC name of (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (CID 10983944) is (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.
What is the SMILES notation for (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The canonical SMILES for (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is Cc1cccc(P(=O)(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 (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The InChIKey is NNQZXZRDNRUTPN-MZFJRFAUSA-N. The full InChI is InChI=1S/C31H35O2PS/c1-21-9-7-11-24(17-21)34(32,25-12-8-10-22(2)18-25)27-14-6-5-13-26(27)29-33-28-19-23-15-16-31(28,20-35-29)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 (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
(1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane has a molecular weight of 502.66 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,8R)-4-[2-bis(3-methylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is sourced from PubChem (CID 10983944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).