benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C27H37NO7Si — CID 135018812

IUPACbenzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C27H37NO7Si/c1-27(2,3)36(4,5)35-25-21(28-26(30)32-16-18-12-8-6-9-13-18)22(29)23-20(33-25)17-31-24(34-23)19-14-10-7-11-15-19/h6-15,20-25,29H,16-17H2,1-5H3,(H,28,30)/t20?,21?,22?,23-,24?,25+/m1/s1
InChIKeyDQNNICIRUCOAEO-GPSUACIOSA-N
MW515.68 g/mol
LogP4.50
Rot. Bonds6

About benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 135018812) has the molecular formula C27H37NO7Si and a molecular weight of 515.68 g/mol. Its IUPAC name is benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID135018812
Molecular FormulaC27H37NO7Si
Molecular Weight515.68 g/mol
Exact Mass515.23
IUPAC Namebenzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C27H37NO7Si/c1-27(2,3)36(4,5)35-25-21(28-26(30)32-16-18-12-8-6-9-13-18)22(29)23-20(33-25)17-31-24(34-23)19-14-10-7-11-15-19/h6-15,20-25,29H,16-17H2,1-5H3,(H,28,30)/t20?,21?,22?,23-,24?,25+/m1/s1
InChIKeyDQNNICIRUCOAEO-GPSUACIOSA-N
XLogP4.50
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 135018812) is benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is CC(C)(C)[Si](C)(C)O[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is DQNNICIRUCOAEO-GPSUACIOSA-N. The full InChI is InChI=1S/C27H37NO7Si/c1-27(2,3)36(4,5)35-25-21(28-26(30)32-16-18-12-8-6-9-13-18)22(29)23-20(33-25)17-31-24(34-23)19-14-10-7-11-15-19/h6-15,20-25,29H,16-17H2,1-5H3,(H,28,30)/t20?,21?,22?,23-,24?,25+/m1/s1.
What are the key properties of benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 515.68 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 135018812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).