1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene

C18H21O3P — CID 139247384

IUPAC1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene
SMILESCOP(=O)(OC)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H21O3P/c1-14-9-11-15(12-10-14)17-13-18(17,22(19,20-2)21-3)16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3/t17-,18-/m1/s1
InChIKeyBPMSJUACLDOLOP-QZTJIDSGSA-N
MW316.34 g/mol
LogP4.86
Rot. Bonds5

About 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene

1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene (PubChem CID 139247384) has the molecular formula C18H21O3P and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene
PubChem CID139247384
Molecular FormulaC18H21O3P
Molecular Weight316.34 g/mol
Exact Mass316.12
IUPAC Name1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene
SMILESCOP(=O)(OC)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H21O3P/c1-14-9-11-15(12-10-14)17-13-18(17,22(19,20-2)21-3)16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3/t17-,18-/m1/s1
InChIKeyBPMSJUACLDOLOP-QZTJIDSGSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.86
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 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene?
The IUPAC name of 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene (CID 139247384) is 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene?
The canonical SMILES for 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene is COP(=O)(OC)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene?
The InChIKey is BPMSJUACLDOLOP-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H21O3P/c1-14-9-11-15(12-10-14)17-13-18(17,22(19,20-2)21-3)16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene?
1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene has a molecular weight of 316.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]-4-methylbenzene is sourced from PubChem (CID 139247384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).