[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

C20H29NO8S — CID 11655172

IUPAC[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@@H]1O[C@@]2(COS(C)(=O)=O)CO[C@@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C20H29NO8S/c1-19(2,3)29-18(22)21-10-15-16-17(25-11-14-8-6-5-7-9-14)20(28-15,12-26-16)13-27-30(4,23)24/h5-9,15-17H,10-13H2,1-4H3,(H,21,22)/t15-,16-,17-,20+/m0/s1
InChIKeyBLWFXTDGJFKHBE-OGNFBWPZSA-N
MW443.52 g/mol
LogP1.61
Rot. Bonds8

About [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (PubChem CID 11655172) has the molecular formula C20H29NO8S and a molecular weight of 443.52 g/mol. Its IUPAC name is [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
PubChem CID11655172
Molecular FormulaC20H29NO8S
Molecular Weight443.52 g/mol
Exact Mass443.16
IUPAC Name[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@@H]1O[C@@]2(COS(C)(=O)=O)CO[C@@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C20H29NO8S/c1-19(2,3)29-18(22)21-10-15-16-17(25-11-14-8-6-5-7-9-14)20(28-15,12-26-16)13-27-30(4,23)24/h5-9,15-17H,10-13H2,1-4H3,(H,21,22)/t15-,16-,17-,20+/m0/s1
InChIKeyBLWFXTDGJFKHBE-OGNFBWPZSA-N
XLogP1.61
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate with MolForge

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Related Compounds

tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
tert-butyl N-[[(3R,4R,5S,6R)-6-phenylmethoxy-4,5-bis(trimethylsilyloxy)oxan-3-yl]methyl]carbamate
CID 12002846
tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 11713361
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
[(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 72707774
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
CID 66555542
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[2-fluoro-2-(3-phenylmethoxyoxetan-3-yl)ethyl]carbamate
CID 162343051

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The IUPAC name of [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (CID 11655172) is [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is CC(C)(C)OC(=O)NC[C@@H]1O[C@@]2(COS(C)(=O)=O)CO[C@@H]1[C@@H]2OCc1ccccc1.
What is the InChIKey of [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The InChIKey is BLWFXTDGJFKHBE-OGNFBWPZSA-N. The full InChI is InChI=1S/C20H29NO8S/c1-19(2,3)29-18(22)21-10-15-16-17(25-11-14-8-6-5-7-9-14)20(28-15,12-26-16)13-27-30(4,23)24/h5-9,15-17H,10-13H2,1-4H3,(H,21,22)/t15-,16-,17-,20+/m0/s1.
What are the key properties of [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate has a molecular weight of 443.52 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is sourced from PubChem (CID 11655172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).