(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole

C21H27O2P — CID 155888720

IUPAC(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole
SMILESCOc1ccccc1-c1cccc2c1[P@](C(C)(C)C)C(C(C)C)O2
InChIInChI=1S/C21H27O2P/c1-14(2)20-23-18-13-9-11-16(19(18)24(20)21(3,4)5)15-10-7-8-12-17(15)22-6/h7-14,20H,1-6H3/t20?,24-/m0/s1
InChIKeyAXYSTPMEONMQAD-JWIMYKKASA-N
MW342.42 g/mol
LogP5.64
Rot. Bonds3

About (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole

(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole (PubChem CID 155888720) has the molecular formula C21H27O2P and a molecular weight of 342.42 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole
PubChem CID155888720
Molecular FormulaC21H27O2P
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole
SMILESCOc1ccccc1-c1cccc2c1[P@](C(C)(C)C)C(C(C)C)O2
InChIInChI=1S/C21H27O2P/c1-14(2)20-23-18-13-9-11-16(19(18)24(20)21(3,4)5)15-10-7-8-12-17(15)22-6/h7-14,20H,1-6H3/t20?,24-/m0/s1
InChIKeyAXYSTPMEONMQAD-JWIMYKKASA-N
XLogP5.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 155887989
(2S,3R)-3-tert-butyl-4-[(2S,3R)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 158236642
(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
(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
CID 134562972
(2R)-3-tert-butyl-2-[(2R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]-4-methoxy-2H-1,3-benzoxaphosphole
CID 134949456
(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
(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 156596985
(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole
CID 172908347
(2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole
CID 177440894
(4S)-2-[2-(3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl)propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 134563036
2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
CID 155887969

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole?
The IUPAC name of (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole (CID 155888720) is (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole?
The canonical SMILES for (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole is COc1ccccc1-c1cccc2c1[P@](C(C)(C)C)C(C(C)C)O2.
What is the InChIKey of (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole?
The InChIKey is AXYSTPMEONMQAD-JWIMYKKASA-N. The full InChI is InChI=1S/C21H27O2P/c1-14(2)20-23-18-13-9-11-16(19(18)24(20)21(3,4)5)15-10-7-8-12-17(15)22-6/h7-14,20H,1-6H3/t20?,24-/m0/s1.
What are the key properties of (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole?
(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole has a molecular weight of 342.42 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 155888720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).