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

C33H39O2PS — CID 10864387

IUPAC(1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C33H39O2PS/c1-21-13-22(2)16-26(15-21)36(34,27-17-23(3)14-24(4)18-27)29-10-8-7-9-28(29)31-35-30-19-25-11-12-33(30,20-37-31)32(25,5)6/h7-10,13-18,25,30-31H,11-12,19-20H2,1-6H3/t25-,30-,31-,33-/m1/s1
InChIKeyBRELLRTVRVVDMF-FNDGNHFYSA-N
MW530.71 g/mol
LogP7.52
Rot. Bonds4

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

(1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (PubChem CID 10864387) has the molecular formula C33H39O2PS and a molecular weight of 530.71 g/mol. Its IUPAC name is (1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)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(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
PubChem CID10864387
Molecular FormulaC33H39O2PS
Molecular Weight530.71 g/mol
Exact Mass530.24
IUPAC Name(1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2ccccc2[C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)c1
InChIInChI=1S/C33H39O2PS/c1-21-13-22(2)16-26(15-21)36(34,27-17-23(3)14-24(4)18-27)29-10-8-7-9-28(29)31-35-30-19-25-11-12-33(30,20-37-31)32(25,5)6/h7-10,13-18,25,30-31H,11-12,19-20H2,1-6H3/t25-,30-,31-,33-/m1/s1
InChIKeyBRELLRTVRVVDMF-FNDGNHFYSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.52
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(3,5-dimethylphenyl)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(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (CID 10864387) is (1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)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(3,5-dimethylphenyl)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(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is Cc1cc(C)cc(P(=O)(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 (1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The InChIKey is BRELLRTVRVVDMF-FNDGNHFYSA-N. The full InChI is InChI=1S/C33H39O2PS/c1-21-13-22(2)16-26(15-21)36(34,27-17-23(3)14-24(4)18-27)29-10-8-7-9-28(29)31-35-30-19-25-11-12-33(30,20-37-31)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 (1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
(1S,4R,6R,8R)-4-[2-bis(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane has a molecular weight of 530.71 g/mol, XLogP of 7.52, 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(3,5-dimethylphenyl)phosphorylphenyl]-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is sourced from PubChem (CID 10864387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).