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

C25H43N3O7SSi2 — CID 11758048

IUPAC1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea
SMILESCC(C)(C)[Si](C)(C)O[C@H]1O[C@H](NC(=O)Nc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C25H43N3O7SSi2/c1-23(2,3)37(7,8)33-19-20(28-22(29)27-17-14-12-11-13-15-17)32-21(34-38(9,10)24(4,5)6)25(19)18(26)16-36(30,31)35-25/h11-16,19-21H,26H2,1-10H3,(H2,27,28,29)/t19-,20-,21+,25-/m0/s1
InChIKeyPCQGBYJBYBZCSO-HULNYRCFSA-N
MW585.87 g/mol
LogP4.80
Rot. Bonds6

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

1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea (PubChem CID 11758048) has the molecular formula C25H43N3O7SSi2 and a molecular weight of 585.87 g/mol. Its IUPAC name is 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea
PubChem CID11758048
Molecular FormulaC25H43N3O7SSi2
Molecular Weight585.87 g/mol
Exact Mass585.24
IUPAC Name1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea
SMILESCC(C)(C)[Si](C)(C)O[C@H]1O[C@H](NC(=O)Nc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C25H43N3O7SSi2/c1-23(2,3)37(7,8)33-19-20(28-22(29)27-17-14-12-11-13-15-17)32-21(34-38(9,10)24(4,5)6)25(19)18(26)16-36(30,31)35-25/h11-16,19-21H,26H2,1-10H3,(H2,27,28,29)/t19-,20-,21+,25-/m0/s1
InChIKeyPCQGBYJBYBZCSO-HULNYRCFSA-N
XLogP4.80
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.87
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea?
The IUPAC name of 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea (CID 11758048) is 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea.
What is the SMILES notation for 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea?
The canonical SMILES for 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea is CC(C)(C)[Si](C)(C)O[C@H]1O[C@H](NC(=O)Nc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N.
What is the InChIKey of 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea?
The InChIKey is PCQGBYJBYBZCSO-HULNYRCFSA-N. The full InChI is InChI=1S/C25H43N3O7SSi2/c1-23(2,3)37(7,8)33-19-20(28-22(29)27-17-14-12-11-13-15-17)32-21(34-38(9,10)24(4,5)6)25(19)18(26)16-36(30,31)35-25/h11-16,19-21H,26H2,1-10H3,(H2,27,28,29)/t19-,20-,21+,25-/m0/s1.
What are the key properties of 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea?
1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea has a molecular weight of 585.87 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,6R,8S,9R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3-phenylurea is sourced from PubChem (CID 11758048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).