[2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane

C33H39O3PS — CID 166448456

IUPAC[2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane
SMILESCOc1ccc([S@](=O)C(C)(C)C)c(P(c2ccccc2)c2ccccc2)c1OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H39O3PS/c1-33(2,3)38(34)29-16-15-28(35-4)31(36-30-24-18-22-17-23(20-24)21-25(30)19-22)32(29)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-16,22-25,30H,17-21H2,1-4H3/t22?,23?,24?,25?,30?,38-/m0/s1
InChIKeyGDZRSGYHADJNNI-RLYJYNSYSA-N
MW546.71 g/mol
LogP6.56
Rot. Bonds7

About [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane

[2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane (PubChem CID 166448456) has the molecular formula C33H39O3PS and a molecular weight of 546.71 g/mol. Its IUPAC name is [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane
PubChem CID166448456
Molecular FormulaC33H39O3PS
Molecular Weight546.71 g/mol
Exact Mass546.24
IUPAC Name[2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane
SMILESCOc1ccc([S@](=O)C(C)(C)C)c(P(c2ccccc2)c2ccccc2)c1OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H39O3PS/c1-33(2,3)38(34)29-16-15-28(35-4)31(36-30-24-18-22-17-23(20-24)21-25(30)19-22)32(29)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-16,22-25,30H,17-21H2,1-4H3/t22?,23?,24?,25?,30?,38-/m0/s1
InChIKeyGDZRSGYHADJNNI-RLYJYNSYSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(S)-tert-butylsulfinyl]-6-methoxyphenyl]-diphenylphosphane
CID 25145860
adamantane;tris(1,2,3-trimethoxy-4-phenylbenzene)
CID 175349946
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 164887393
1,4-dimethoxy-2-methylsulfinylnaphthalene
CID 139590661
N-[(S)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 155885270
phenyl-bis(2,4,6-trimethoxyphenyl)phosphane
CID 54206257
[2-(6-diphenylphosphanyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphane
CID 11490978
5-(4-methoxynaphthalen-1-yl)iminospiro[1,3-dioxane-2,2'-adamantane]-4,6-dione
CID 163457078
2,2-dimethylpropane;triphenylphosphane
CID 143924519
(2-carbazol-9-yl-6-methoxyphenyl)-diphenylphosphane
CID 118467175
1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
CID 46856212
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-diphenylphosphane
CID 102481833

Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane?
The IUPAC name of [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane (CID 166448456) is [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane.
What is the SMILES notation for [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane?
The canonical SMILES for [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane is COc1ccc([S@](=O)C(C)(C)C)c(P(c2ccccc2)c2ccccc2)c1OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane?
The InChIKey is GDZRSGYHADJNNI-RLYJYNSYSA-N. The full InChI is InChI=1S/C33H39O3PS/c1-33(2,3)38(34)29-16-15-28(35-4)31(36-30-24-18-22-17-23(20-24)21-25(30)19-22)32(29)37(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-16,22-25,30H,17-21H2,1-4H3/t22?,23?,24?,25?,30?,38-/m0/s1.
What are the key properties of [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane?
[2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane has a molecular weight of 546.71 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantyloxy)-6-[(R)-tert-butylsulfinyl]-3-methoxyphenyl]-diphenylphosphane is sourced from PubChem (CID 166448456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).