trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane

C32H37NO6Si — CID 146162732

IUPACtrimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane
SMILESC[Si](C)(C)C#C[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C32H37NO6Si/c1-40(2,3)20-19-28-30(33(34)35)32(38-23-27-17-11-6-12-18-27)31(37-22-26-15-9-5-10-16-26)29(39-28)24-36-21-25-13-7-4-8-14-25/h4-18,28-32H,21-24H2,1-3H3/t28-,29?,30?,31-,32?/m0/s1
InChIKeyPENOOWKHUDBIPL-YMTJEZOSSA-N
MW559.74 g/mol
LogP5.67
Rot. Bonds11

About trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane

trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane (PubChem CID 146162732) has the molecular formula C32H37NO6Si and a molecular weight of 559.74 g/mol. Its IUPAC name is trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane
PubChem CID146162732
Molecular FormulaC32H37NO6Si
Molecular Weight559.74 g/mol
Exact Mass559.24
IUPAC Nametrimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane
SMILESC[Si](C)(C)C#C[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C32H37NO6Si/c1-40(2,3)20-19-28-30(33(34)35)32(38-23-27-17-11-6-12-18-27)31(37-22-26-15-9-5-10-16-26)29(39-28)24-36-21-25-13-7-4-8-14-25/h4-18,28-32H,21-24H2,1-3H3/t28-,29?,30?,31-,32?/m0/s1
InChIKeyPENOOWKHUDBIPL-YMTJEZOSSA-N
XLogP5.67
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane (CID 146162732) is trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane is C[Si](C)(C)C#C[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1[N+](=O)[O-].
What is the InChIKey of trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane?
The InChIKey is PENOOWKHUDBIPL-YMTJEZOSSA-N. The full InChI is InChI=1S/C32H37NO6Si/c1-40(2,3)20-19-28-30(33(34)35)32(38-23-27-17-11-6-12-18-27)31(37-22-26-15-9-5-10-16-26)29(39-28)24-36-21-25-13-7-4-8-14-25/h4-18,28-32H,21-24H2,1-3H3/t28-,29?,30?,31-,32?/m0/s1.
What are the key properties of trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane?
trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane has a molecular weight of 559.74 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(2S,5R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]silane is sourced from PubChem (CID 146162732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).