tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C23H39NO6 — CID 6917393

IUPACtert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC=C1C[C@H](CCO)O[C@H](/C=C(\C)C[C@@H]2OC(C)(C)OC[C@@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H39NO6/c1-15-10-17(8-9-25)28-18(11-15)12-16(2)13-20-19(14-27-23(6,7)29-20)24-21(26)30-22(3,4)5/h12,17-20,25H,1,8-11,13-14H2,2-7H3,(H,24,26)/b16-12+/t17-,18-,19-,20-/m0/s1
InChIKeyLMHAUHNMKPLTPQ-VIMLSINXSA-N
MW425.57 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 6917393) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID6917393
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC Nametert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC=C1C[C@H](CCO)O[C@H](/C=C(\C)C[C@@H]2OC(C)(C)OC[C@@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H39NO6/c1-15-10-17(8-9-25)28-18(11-15)12-16(2)13-20-19(14-27-23(6,7)29-20)24-21(26)30-22(3,4)5/h12,17-20,25H,1,8-11,13-14H2,2-7H3,(H,24,26)/b16-12+/t17-,18-,19-,20-/m0/s1
InChIKeyLMHAUHNMKPLTPQ-VIMLSINXSA-N
XLogP3.85
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 6917393) is tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is C=C1C[C@H](CCO)O[C@H](/C=C(\C)C[C@@H]2OC(C)(C)OC[C@@H]2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is LMHAUHNMKPLTPQ-VIMLSINXSA-N. The full InChI is InChI=1S/C23H39NO6/c1-15-10-17(8-9-25)28-18(11-15)12-16(2)13-20-19(14-27-23(6,7)29-20)24-21(26)30-22(3,4)5/h12,17-20,25H,1,8-11,13-14H2,2-7H3,(H,24,26)/b16-12+/t17-,18-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 425.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-4-[(E)-3-[(2S,6R)-6-(2-hydroxyethyl)-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 6917393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).