tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate

C30H43NO6Si — CID 170982646

IUPACtert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C30H43NO6Si/c1-28(2,3)37-27(32)31-23-19-33-24(26-25(23)35-30(7,8)36-26)20-34-38(29(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-26H,19-20H2,1-8H3,(H,31,32)/t23-,24+,25+,26-/m0/s1
InChIKeyJVTXVCSMKCSHHS-QUMGSSFMSA-N
MW541.76 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate

tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate (PubChem CID 170982646) has the molecular formula C30H43NO6Si and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate
PubChem CID170982646
Molecular FormulaC30H43NO6Si
Molecular Weight541.76 g/mol
Exact Mass541.29
IUPAC Nametert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C30H43NO6Si/c1-28(2,3)37-27(32)31-23-19-33-24(26-25(23)35-30(7,8)36-26)20-34-38(29(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-26H,19-20H2,1-8H3,(H,31,32)/t23-,24+,25+,26-/m0/s1
InChIKeyJVTXVCSMKCSHHS-QUMGSSFMSA-N
XLogP4.38
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate (CID 170982646) is tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate?
The InChIKey is JVTXVCSMKCSHHS-QUMGSSFMSA-N. The full InChI is InChI=1S/C30H43NO6Si/c1-28(2,3)37-27(32)31-23-19-33-24(26-25(23)35-30(7,8)36-26)20-34-38(29(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-26H,19-20H2,1-8H3,(H,31,32)/t23-,24+,25+,26-/m0/s1.
What are the key properties of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate?
tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate has a molecular weight of 541.76 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate is sourced from PubChem (CID 170982646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).