(3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole

C18H21O3P — CID 70854585

IUPAC(3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole
SMILESCOc1cccc(OC)c1-c1cccc2c1[P@](C(C)C)CO2
InChIInChI=1S/C18H21O3P/c1-12(2)22-11-21-16-10-5-7-13(18(16)22)17-14(19-3)8-6-9-15(17)20-4/h5-10,12H,11H2,1-4H3/t22-/m0/s1
InChIKeyGPRQLNKHJFNBDT-QFIPXVFZSA-N
MW316.34 g/mol
LogP4.24
Rot. Bonds4

About (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole

(3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole (PubChem CID 70854585) has the molecular formula C18H21O3P and a molecular weight of 316.34 g/mol. Its IUPAC name is (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole
PubChem CID70854585
Molecular FormulaC18H21O3P
Molecular Weight316.34 g/mol
Exact Mass316.12
IUPAC Name(3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole
SMILESCOc1cccc(OC)c1-c1cccc2c1[P@](C(C)C)CO2
InChIInChI=1S/C18H21O3P/c1-12(2)22-11-21-16-10-5-7-13(18(16)22)17-14(19-3)8-6-9-15(17)20-4/h5-10,12H,11H2,1-4H3/t22-/m0/s1
InChIKeyGPRQLNKHJFNBDT-QFIPXVFZSA-N
XLogP4.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole 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

(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 138319716
(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran
CID 138643559
(3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane
CID 138319759
(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
CID 134562972
2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
CID 51042386
3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium
CID 129091629
(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 156596985
(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 155887923
(2R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 163353664
4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole
CID 138643540
[2-(2,6-dimethoxyphenyl)-6-phosphanylphenyl]phosphane
CID 141349618
8-[2,6-bis(2,6-dimethoxyphenyl)phenyl]-7,9-diphenyl-1,4-dioxa-8-phosphaspiro[4.5]decane
CID 175872413

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole?
The IUPAC name of (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole (CID 70854585) is (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole?
The canonical SMILES for (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole is COc1cccc(OC)c1-c1cccc2c1[P@](C(C)C)CO2.
What is the InChIKey of (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole?
The InChIKey is GPRQLNKHJFNBDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C18H21O3P/c1-12(2)22-11-21-16-10-5-7-13(18(16)22)17-14(19-3)8-6-9-15(17)20-4/h5-10,12H,11H2,1-4H3/t22-/m0/s1.
What are the key properties of (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole?
(3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole has a molecular weight of 316.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 70854585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).