[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate

C29H56N2O5Si — CID 101263760

IUPAC[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C1\[C@H](OC(=O)N(C(C)C)C(C)C)CC(C)(C)C[C@H]1O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C29H56N2O5Si/c1-19(2)30(20(3)4)26(32)34-18-23-24(35-27(33)31(21(5)6)22(7)8)16-29(12,13)17-25(23)36-37(14,15)28(9,10)11/h18-22,24-25H,16-17H2,1-15H3/b23-18+/t24-,25-/m1/s1
InChIKeyHNWFEZCJDNOWKK-MFATXMEDSA-N
MW540.86 g/mol
LogP7.96
Rot. Bonds8

About [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate

[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate (PubChem CID 101263760) has the molecular formula C29H56N2O5Si and a molecular weight of 540.86 g/mol. Its IUPAC name is [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
PubChem CID101263760
Molecular FormulaC29H56N2O5Si
Molecular Weight540.86 g/mol
Exact Mass540.40
IUPAC Name[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C1\[C@H](OC(=O)N(C(C)C)C(C)C)CC(C)(C)C[C@H]1O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C29H56N2O5Si/c1-19(2)30(20(3)4)26(32)34-18-23-24(35-27(33)31(21(5)6)22(7)8)16-29(12,13)17-25(23)36-37(14,15)28(9,10)11/h18-22,24-25H,16-17H2,1-15H3/b23-18+/t24-,25-/m1/s1
InChIKeyHNWFEZCJDNOWKK-MFATXMEDSA-N
XLogP7.96
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate (CID 101263760) is [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O/C=C1\[C@H](OC(=O)N(C(C)C)C(C)C)CC(C)(C)C[C@H]1O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is HNWFEZCJDNOWKK-MFATXMEDSA-N. The full InChI is InChI=1S/C29H56N2O5Si/c1-19(2)30(20(3)4)26(32)34-18-23-24(35-27(33)31(21(5)6)22(7)8)16-29(12,13)17-25(23)36-37(14,15)28(9,10)11/h18-22,24-25H,16-17H2,1-15H3/b23-18+/t24-,25-/m1/s1.
What are the key properties of [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 540.86 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 101263760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).