[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C31H54N2O7Si2 — CID 77158723

IUPAC[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2ccncc2[N+](=O)[O-])=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H54N2O7Si2/c1-19(2)41(20(3)4,21(5)6)39-29-16-28(26-14-15-32-17-27(26)33(35)36)38-30(18-37-25(13)34)31(29)40-42(22(7)8,23(9)10)24(11)12/h14-17,19-24,29-31H,18H2,1-13H3
InChIKeyVZYGRCJBAHWQCH-UHFFFAOYSA-N
MW622.95 g/mol
LogP8.41
Rot. Bonds14

About [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 77158723) has the molecular formula C31H54N2O7Si2 and a molecular weight of 622.95 g/mol. Its IUPAC name is [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID77158723
Molecular FormulaC31H54N2O7Si2
Molecular Weight622.95 g/mol
Exact Mass622.35
IUPAC Name[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2ccncc2[N+](=O)[O-])=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H54N2O7Si2/c1-19(2)41(20(3)4,21(5)6)39-29-16-28(26-14-15-32-17-27(26)33(35)36)38-30(18-37-25(13)34)31(29)40-42(22(7)8,23(9)10)24(11)12/h14-17,19-24,29-31H,18H2,1-13H3
InChIKeyVZYGRCJBAHWQCH-UHFFFAOYSA-N
XLogP8.41
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.95
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 77158723) is [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(c2ccncc2[N+](=O)[O-])=CC(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is VZYGRCJBAHWQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O7Si2/c1-19(2)41(20(3)4,21(5)6)39-29-16-28(26-14-15-32-17-27(26)33(35)36)38-30(18-37-25(13)34)31(29)40-42(22(7)8,23(9)10)24(11)12/h14-17,19-24,29-31H,18H2,1-13H3.
What are the key properties of [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 622.95 g/mol, XLogP of 8.41, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 77158723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).