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

C32H46ClNO9Si — CID 177341738

IUPAC[(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCOCCOCCCl)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2OC(N)=O
InChIInChI=1S/C32H46ClNO9Si/c1-31(2,3)44(23-12-8-6-9-13-23,24-14-10-7-11-15-24)39-22-25-26(41-30(34)35)27-28(43-32(4,5)42-27)29(40-25)38-21-20-37-19-18-36-17-16-33/h6-15,25-29H,16-22H2,1-5H3,(H2,34,35)/t25-,26-,27+,28+,29+/m1/s1
InChIKeyIQTOBPVYHOWTMF-PNHLWVRCSA-N
MW652.26 g/mol
LogP3.56
Rot. Bonds15

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

[(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate (PubChem CID 177341738) has the molecular formula C32H46ClNO9Si and a molecular weight of 652.26 g/mol. Its IUPAC name is [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate.

Molecular Properties

Compound Name[(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate
PubChem CID177341738
Molecular FormulaC32H46ClNO9Si
Molecular Weight652.26 g/mol
Exact Mass651.26
IUPAC Name[(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCOCCOCCCl)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2OC(N)=O
InChIInChI=1S/C32H46ClNO9Si/c1-31(2,3)44(23-12-8-6-9-13-23,24-14-10-7-11-15-24)39-22-25-26(41-30(34)35)27-28(43-32(4,5)42-27)29(40-25)38-21-20-37-19-18-36-17-16-33/h6-15,25-29H,16-22H2,1-5H3,(H2,34,35)/t25-,26-,27+,28+,29+/m1/s1
InChIKeyIQTOBPVYHOWTMF-PNHLWVRCSA-N
XLogP3.56
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-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 [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate?
The IUPAC name of [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate (CID 177341738) is [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-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 [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate?
The canonical SMILES for [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCOCCOCCCl)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2OC(N)=O.
What is the InChIKey of [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate?
The InChIKey is IQTOBPVYHOWTMF-PNHLWVRCSA-N. The full InChI is InChI=1S/C32H46ClNO9Si/c1-31(2,3)44(23-12-8-6-9-13-23,24-14-10-7-11-15-24)39-22-25-26(41-30(34)35)27-28(43-32(4,5)42-27)29(40-25)38-21-20-37-19-18-36-17-16-33/h6-15,25-29H,16-22H2,1-5H3,(H2,34,35)/t25-,26-,27+,28+,29+/m1/s1.
What are the key properties of [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate?
[(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate has a molecular weight of 652.26 g/mol, XLogP of 3.56, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate is sourced from PubChem (CID 177341738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).