tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate

C19H27NO8 — CID 71469342

IUPACtert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
SMILESCOc1cc([C@H]2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C19H27NO8/c1-19(2,3)28-18(24)20-14-10(7-11(21)15(22)16(14)23)9-5-12(25-4)17-13(6-9)26-8-27-17/h5-6,10-11,14-16,21-23H,7-8H2,1-4H3,(H,20,24)/t10-,11+,14-,15-,16+/m1/s1
InChIKeyPGPSBJJRHRGFBG-MOEWQIFZSA-N
MW397.42 g/mol
LogP0.89
Rot. Bonds3

About tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate

tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate (PubChem CID 71469342) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
PubChem CID71469342
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Nametert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
SMILESCOc1cc([C@H]2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C19H27NO8/c1-19(2,3)28-18(24)20-14-10(7-11(21)15(22)16(14)23)9-5-12(25-4)17-13(6-9)26-8-27-17/h5-6,10-11,14-16,21-23H,7-8H2,1-4H3,(H,20,24)/t10-,11+,14-,15-,16+/m1/s1
InChIKeyPGPSBJJRHRGFBG-MOEWQIFZSA-N
XLogP0.89
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S,3S,6R)-2,3-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-oxocyclohexyl]carbamate
CID 71469341
[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 71469343
tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate
CID 90742224
(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
CID 11844270
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70082533
methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
CID 72793266
6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
CID 12697528
(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol
CID 25017154
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate (CID 71469342) is tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate is COc1cc([C@H]2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C)cc2c1OCO2.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate?
The InChIKey is PGPSBJJRHRGFBG-MOEWQIFZSA-N. The full InChI is InChI=1S/C19H27NO8/c1-19(2,3)28-18(24)20-14-10(7-11(21)15(22)16(14)23)9-5-12(25-4)17-13(6-9)26-8-27-17/h5-6,10-11,14-16,21-23H,7-8H2,1-4H3,(H,20,24)/t10-,11+,14-,15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate has a molecular weight of 397.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate is sourced from PubChem (CID 71469342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).