[(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane

C30H43F2NO7Si — CID 177446065

IUPAC[(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@H]1OC(OCC(F)F)[C@H]([N+](=O)[O-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H43F2NO7Si/c1-20(2)41(21(3)4,22(5)6)40-30-28(37-18-24-15-11-8-12-16-24)27(36-17-23-13-9-7-10-14-23)26(33(34)35)29(39-30)38-19-25(31)32/h7-16,20-22,25-30H,17-19H2,1-6H3/t26-,27-,28-,29?,30-/m1/s1
InChIKeyPUGNIRZRHGWRQF-ODRFSXPYSA-N
MW595.76 g/mol
LogP6.96
Rot. Bonds15

About [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane

[(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 177446065) has the molecular formula C30H43F2NO7Si and a molecular weight of 595.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID177446065
Molecular FormulaC30H43F2NO7Si
Molecular Weight595.76 g/mol
Exact Mass595.28
IUPAC Name[(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@H]1OC(OCC(F)F)[C@H]([N+](=O)[O-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H43F2NO7Si/c1-20(2)41(21(3)4,22(5)6)40-30-28(37-18-24-15-11-8-12-16-24)27(36-17-23-13-9-7-10-14-23)26(33(34)35)29(39-30)38-19-25(31)32/h7-16,20-22,25-30H,17-19H2,1-6H3/t26-,27-,28-,29?,30-/m1/s1
InChIKeyPUGNIRZRHGWRQF-ODRFSXPYSA-N
XLogP6.96
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane (CID 177446065) is [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@H]1OC(OCC(F)F)[C@H]([N+](=O)[O-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is PUGNIRZRHGWRQF-ODRFSXPYSA-N. The full InChI is InChI=1S/C30H43F2NO7Si/c1-20(2)41(21(3)4,22(5)6)40-30-28(37-18-24-15-11-8-12-16-24)27(36-17-23-13-9-7-10-14-23)26(33(34)35)29(39-30)38-19-25(31)32/h7-16,20-22,25-30H,17-19H2,1-6H3/t26-,27-,28-,29?,30-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane?
[(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 595.76 g/mol, XLogP of 6.96, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-6-(2,2-difluoroethoxy)-5-nitro-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 177446065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).