(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

C25H36N2O7Si — CID 22878667

IUPAC(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCOc1cccc(COC[C@@]2(C=O)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C25H36N2O7Si/c1-17-13-27(22(30)26-21(17)29)20-12-25(31,35(6,7)23(2,3)4)24(15-28,34-20)16-33-14-18-9-8-10-19(11-18)32-5/h8-11,13,15,20,31H,12,14,16H2,1-7H3,(H,26,29,30)/t20-,24-,25-/m1/s1
InChIKeyFMSIJODBOVNXFL-NIJXNBFTSA-N
MW504.66 g/mol
LogP2.71
Rot. Bonds8

About (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (PubChem CID 22878667) has the molecular formula C25H36N2O7Si and a molecular weight of 504.66 g/mol. Its IUPAC name is (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
PubChem CID22878667
Molecular FormulaC25H36N2O7Si
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCOc1cccc(COC[C@@]2(C=O)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C25H36N2O7Si/c1-17-13-27(22(30)26-21(17)29)20-12-25(31,35(6,7)23(2,3)4)24(15-28,34-20)16-33-14-18-9-8-10-19(11-18)32-5/h8-11,13,15,20,31H,12,14,16H2,1-7H3,(H,26,29,30)/t20-,24-,25-/m1/s1
InChIKeyFMSIJODBOVNXFL-NIJXNBFTSA-N
XLogP2.71
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (CID 22878667) is (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is COc1cccc(COC[C@@]2(C=O)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The InChIKey is FMSIJODBOVNXFL-NIJXNBFTSA-N. The full InChI is InChI=1S/C25H36N2O7Si/c1-17-13-27(22(30)26-21(17)29)20-12-25(31,35(6,7)23(2,3)4)24(15-28,34-20)16-33-14-18-9-8-10-19(11-18)32-5/h8-11,13,15,20,31H,12,14,16H2,1-7H3,(H,26,29,30)/t20-,24-,25-/m1/s1.
What are the key properties of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde has a molecular weight of 504.66 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 22878667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).