3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide

C23H43N5O7SSi2 — CID 10393607

IUPAC3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43N5O7SSi2/c1-21(2,3)37(8,9)32-13-17-23(16(24)14-36(30,31)35-23)18(34-38(10,11)22(4,5)6)20(33-17)28-15(12-26-27-28)19(29)25-7/h12,14,17-18,20H,13,24H2,1-11H3,(H,25,29)/t17-,18+,20-,23-/m1/s1
InChIKeyUEKBWBOAQCIFMQ-DNGCBJQESA-N
MW589.86 g/mol
LogP2.85
Rot. Bonds7

About 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide

3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide (PubChem CID 10393607) has the molecular formula C23H43N5O7SSi2 and a molecular weight of 589.86 g/mol. Its IUPAC name is 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide
PubChem CID10393607
Molecular FormulaC23H43N5O7SSi2
Molecular Weight589.86 g/mol
Exact Mass589.24
IUPAC Name3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43N5O7SSi2/c1-21(2,3)37(8,9)32-13-17-23(16(24)14-36(30,31)35-23)18(34-38(10,11)22(4,5)6)20(33-17)28-15(12-26-27-28)19(29)25-7/h12,14,17-18,20H,13,24H2,1-11H3,(H,25,29)/t17-,18+,20-,23-/m1/s1
InChIKeyUEKBWBOAQCIFMQ-DNGCBJQESA-N
XLogP2.85
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.86
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide (CID 10393607) is 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide?
The InChIKey is UEKBWBOAQCIFMQ-DNGCBJQESA-N. The full InChI is InChI=1S/C23H43N5O7SSi2/c1-21(2,3)37(8,9)32-13-17-23(16(24)14-36(30,31)35-23)18(34-38(10,11)22(4,5)6)20(33-17)28-15(12-26-27-28)19(29)25-7/h12,14,17-18,20H,13,24H2,1-11H3,(H,25,29)/t17-,18+,20-,23-/m1/s1.
What are the key properties of 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide?
3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide has a molecular weight of 589.86 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 10393607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).