(3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole

C12H17OP — CID 70926228

IUPAC(3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole
SMILESCc1cccc2c1[P@@](C(C)(C)C)CO2
InChIInChI=1S/C12H17OP/c1-9-6-5-7-10-11(9)14(8-13-10)12(2,3)4/h5-7H,8H2,1-4H3/t14-/m0/s1
InChIKeyIAUBNIQITXXITE-AWEZNQCLSA-N
MW208.24 g/mol
LogP3.25
Rot. Bonds

About (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole

(3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole (PubChem CID 70926228) has the molecular formula C12H17OP and a molecular weight of 208.24 g/mol. Its IUPAC name is (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole
PubChem CID70926228
Molecular FormulaC12H17OP
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name(3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole
SMILESCc1cccc2c1[P@@](C(C)(C)C)CO2
InChIInChI=1S/C12H17OP/c1-9-6-5-7-10-11(9)14(8-13-10)12(2,3)4/h5-7H,8H2,1-4H3/t14-/m0/s1
InChIKeyIAUBNIQITXXITE-AWEZNQCLSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole?
The IUPAC name of (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole (CID 70926228) is (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole?
The canonical SMILES for (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole is Cc1cccc2c1[P@@](C(C)(C)C)CO2.
What is the InChIKey of (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole?
The InChIKey is IAUBNIQITXXITE-AWEZNQCLSA-N. The full InChI is InChI=1S/C12H17OP/c1-9-6-5-7-10-11(9)14(8-13-10)12(2,3)4/h5-7H,8H2,1-4H3/t14-/m0/s1.
What are the key properties of (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole?
(3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole has a molecular weight of 208.24 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 70926228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).