(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine

C24H45ClN4O6SSi2 — CID 137322903

IUPAC(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine
SMILESCC(C)(C)[Si](C)(C)OCC1O[C@@H](n2cc(CCCCl)nn2)[C@H](O[Si](C)(C)C(C)(C)C)C12OS(=O)(=O)C=C2N
InChIInChI=1S/C24H45ClN4O6SSi2/c1-22(2,3)37(7,8)32-15-19-24(18(26)16-36(30,31)35-24)20(34-38(9,10)23(4,5)6)21(33-19)29-14-17(27-28-29)12-11-13-25/h14,16,19-21H,11-13,15,26H2,1-10H3/t19?,20-,21+,24?/m0/s1
InChIKeyHLPXSULZISPZIJ-CAZKKTPXSA-N
MW609.34 g/mol
LogP4.66
Rot. Bonds9

About (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine

(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine (PubChem CID 137322903) has the molecular formula C24H45ClN4O6SSi2 and a molecular weight of 609.34 g/mol. Its IUPAC name is (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine.

Molecular Properties

Compound Name(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine
PubChem CID137322903
Molecular FormulaC24H45ClN4O6SSi2
Molecular Weight609.34 g/mol
Exact Mass608.23
IUPAC Name(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine
SMILESCC(C)(C)[Si](C)(C)OCC1O[C@@H](n2cc(CCCCl)nn2)[C@H](O[Si](C)(C)C(C)(C)C)C12OS(=O)(=O)C=C2N
InChIInChI=1S/C24H45ClN4O6SSi2/c1-22(2,3)37(7,8)32-15-19-24(18(26)16-36(30,31)35-24)20(34-38(9,10)23(4,5)6)21(33-19)29-14-17(27-28-29)12-11-13-25/h14,16,19-21H,11-13,15,26H2,1-10H3/t19?,20-,21+,24?/m0/s1
InChIKeyHLPXSULZISPZIJ-CAZKKTPXSA-N
XLogP4.66
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.34
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine
CID 137324412
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-N,N-dimethyltriazole-4-carboxamide
CID 10416201
4-amino-1-[(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]-5-methylpyrimidin-2-one
CID 137324614
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
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]-5-methyl-1,6-dihydropyrimidin-2-one
CID 10745729
1-[(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]-3-(9-bromononyl)-5-methylpyrimidine-2,4-dione
CID 10033263
N-[1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-2-oxopyrimidin-4-yl]acetamide
CID 14991794
5-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]-N,N-dimethyl-5-oxopentanamide
CID 56641628
methyl 3-[(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]-2,6-dioxopyrimidine-4-carboximidate
CID 137324479
ethyl (E)-3-[3-[(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]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate
CID 137322955
3-[6-[3-[(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]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 137325512
N-[[(5R,6R,8S,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]carbamoyl]benzamide
CID 10770258

Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?
The IUPAC name of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine (CID 137322903) is (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine.
What is the SMILES notation for (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?
The canonical SMILES for (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine is CC(C)(C)[Si](C)(C)OCC1O[C@@H](n2cc(CCCCl)nn2)[C@H](O[Si](C)(C)C(C)(C)C)C12OS(=O)(=O)C=C2N.
What is the InChIKey of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?
The InChIKey is HLPXSULZISPZIJ-CAZKKTPXSA-N. The full InChI is InChI=1S/C24H45ClN4O6SSi2/c1-22(2,3)37(7,8)32-15-19-24(18(26)16-36(30,31)35-24)20(34-38(9,10)23(4,5)6)21(33-19)29-14-17(27-28-29)12-11-13-25/h14,16,19-21H,11-13,15,26H2,1-10H3/t19?,20-,21+,24?/m0/s1.
What are the key properties of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?
(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine has a molecular weight of 609.34 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(3-chloropropyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine is sourced from PubChem (CID 137322903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).