(2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole

C21H27O3P — CID 134602664

IUPAC(2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole
SMILESCOc1c(C)cc(C)c(OC)c1-c1cccc2c1[P@](C)[C@@H](C(C)C)O2
InChIInChI=1S/C21H27O3P/c1-12(2)21-24-16-10-8-9-15(20(16)25(21)7)17-18(22-5)13(3)11-14(4)19(17)23-6/h8-12,21H,1-7H3/t21-,25-/m0/s1
InChIKeyVEEIHONDTMOHBE-OFVILXPXSA-N
MW358.42 g/mol
LogP5.10
Rot. Bonds4

About (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole

(2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole (PubChem CID 134602664) has the molecular formula C21H27O3P and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole
PubChem CID134602664
Molecular FormulaC21H27O3P
Molecular Weight358.42 g/mol
Exact Mass358.17
IUPAC Name(2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole
SMILESCOc1c(C)cc(C)c(OC)c1-c1cccc2c1[P@](C)[C@@H](C(C)C)O2
InChIInChI=1S/C21H27O3P/c1-12(2)21-24-16-10-8-9-15(20(16)25(21)7)17-18(22-5)13(3)11-14(4)19(17)23-6/h8-12,21H,1-7H3/t21-,25-/m0/s1
InChIKeyVEEIHONDTMOHBE-OFVILXPXSA-N
XLogP5.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.10
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 (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole?
The IUPAC name of (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole (CID 134602664) is (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole?
The canonical SMILES for (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole is COc1c(C)cc(C)c(OC)c1-c1cccc2c1[P@](C)[C@@H](C(C)C)O2.
What is the InChIKey of (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole?
The InChIKey is VEEIHONDTMOHBE-OFVILXPXSA-N. The full InChI is InChI=1S/C21H27O3P/c1-12(2)21-24-16-10-8-9-15(20(16)25(21)7)17-18(22-5)13(3)11-14(4)19(17)23-6/h8-12,21H,1-7H3/t21-,25-/m0/s1.
What are the key properties of (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole?
(2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole has a molecular weight of 358.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-3-methyl-2-propan-2-yl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 134602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).