[(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate

C20H29NO7 — CID 53354854

IUPAC[(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7/c1-12(22)27-15-10-14(23)17(24)18(26-11-13-8-6-5-7-9-13)16(15)21-19(25)28-20(2,3)4/h5-9,14-18,23-24H,10-11H2,1-4H3,(H,21,25)/t14-,15+,16+,17-,18-/m1/s1
InChIKeyYAIVFGBFVQVPDL-DISONHOPSA-N
MW395.45 g/mol
LogP1.52
Rot. Bonds5

About [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate

[(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate (PubChem CID 53354854) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate
PubChem CID53354854
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name[(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7/c1-12(22)27-15-10-14(23)17(24)18(26-11-13-8-6-5-7-9-13)16(15)21-19(25)28-20(2,3)4/h5-9,14-18,23-24H,10-11H2,1-4H3,(H,21,25)/t14-,15+,16+,17-,18-/m1/s1
InChIKeyYAIVFGBFVQVPDL-DISONHOPSA-N
XLogP1.52
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate with MolForge

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 13320679
(2R,3R,4S)-3-acetamido-4-phenylmethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 44438241
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 15126987

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate?
The IUPAC name of [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate (CID 53354854) is [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate is CC(=O)O[C@H]1C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate?
The InChIKey is YAIVFGBFVQVPDL-DISONHOPSA-N. The full InChI is InChI=1S/C20H29NO7/c1-12(22)27-15-10-14(23)17(24)18(26-11-13-8-6-5-7-9-13)16(15)21-19(25)28-20(2,3)4/h5-9,14-18,23-24H,10-11H2,1-4H3,(H,21,25)/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate?
[(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate has a molecular weight of 395.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate is sourced from PubChem (CID 53354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).