[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate

C20H29NO6 — CID 11337950

IUPAC[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate
SMILESCOC[C@H](C[C@H]1O[C@H](C(N)=O)C[C@@H](OC(=O)c2ccccc2)C1(C)C)OC
InChIInChI=1S/C20H29NO6/c1-20(2)16(10-14(25-4)12-24-3)26-15(18(21)22)11-17(20)27-19(23)13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3,(H2,21,22)/t14-,15-,16+,17+/m0/s1
InChIKeyKUYXZODHMXUQOH-MWDXBVQZSA-N
MW379.45 g/mol
LogP1.93
Rot. Bonds8

About [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate

[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate (PubChem CID 11337950) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate
PubChem CID11337950
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate
SMILESCOC[C@H](C[C@H]1O[C@H](C(N)=O)C[C@@H](OC(=O)c2ccccc2)C1(C)C)OC
InChIInChI=1S/C20H29NO6/c1-20(2)16(10-14(25-4)12-24-3)26-15(18(21)22)11-17(20)27-19(23)13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3,(H2,21,22)/t14-,15-,16+,17+/m0/s1
InChIKeyKUYXZODHMXUQOH-MWDXBVQZSA-N
XLogP1.93
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate with MolForge

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Related Compounds

(4aR,6R,8R,8aR)-6-[(2S)-2,3-dimethoxypropyl]-7,7-dimethyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
CID 10761412
[(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate
CID 23631481
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate
CID 167192006
[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
[(1S)-2-chloro-2-oxo-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]ethyl] benzoate;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]pentan-2-one;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
CID 160680243
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
5,5-dimethoxypent-3-enyl benzoate
CID 135362399
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate?
The IUPAC name of [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate (CID 11337950) is [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate is COC[C@H](C[C@H]1O[C@H](C(N)=O)C[C@@H](OC(=O)c2ccccc2)C1(C)C)OC.
What is the InChIKey of [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate?
The InChIKey is KUYXZODHMXUQOH-MWDXBVQZSA-N. The full InChI is InChI=1S/C20H29NO6/c1-20(2)16(10-14(25-4)12-24-3)26-15(18(21)22)11-17(20)27-19(23)13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3,(H2,21,22)/t14-,15-,16+,17+/m0/s1.
What are the key properties of [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate?
[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate has a molecular weight of 379.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate is sourced from PubChem (CID 11337950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).