methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate

C15H29NO5 — CID 101150229

IUPACmethyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate
SMILES[H]/N=C(\OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](COC)OC)O1
InChIInChI=1S/C15H29NO5/c1-15(2)12(19-5)8-11(14(16)20-6)21-13(15)7-10(18-4)9-17-3/h10-13,16H,7-9H2,1-6H3/b16-14-/t10-,11-,12+,13+/m0/s1
InChIKeyCRVBJMLVAJQJGQ-NGCLZFNLSA-N
MW303.40 g/mol
LogP1.86
Rot. Bonds7

About methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate

methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate (PubChem CID 101150229) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate.

Molecular Properties

Compound Namemethyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate
PubChem CID101150229
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Namemethyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate
SMILES[H]/N=C(\OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](COC)OC)O1
InChIInChI=1S/C15H29NO5/c1-15(2)12(19-5)8-11(14(16)20-6)21-13(15)7-10(18-4)9-17-3/h10-13,16H,7-9H2,1-6H3/b16-14-/t10-,11-,12+,13+/m0/s1
InChIKeyCRVBJMLVAJQJGQ-NGCLZFNLSA-N
XLogP1.86
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate
CID 11337950
[(2S)-1-methoxy-3-[(2R,4R)-4-methoxy-3,3-dimethyl-6-trimethylsilyloxyoxan-2-yl]propan-2-yl]oxy-trimethylsilane
CID 90209273
(2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile
CID 71243514
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-4-methoxy-5,5-dimethyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10523583
(4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 11100041
(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
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyl-3-triethylsilyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11027385
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 76959410
methyl (2R,4S)-2,4,5-trimethoxy-2-(methoxymethyl)pentanoate
CID 100958872
[(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
N-(3-methoxy-2,2-dimethylcyclobutyl)-2,6-dimethyloxan-4-amine
CID 103923495
1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione
CID 157404019

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate?
The IUPAC name of methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate (CID 101150229) is methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate.
What is the SMILES notation for methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate?
The canonical SMILES for methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate is [H]/N=C(\OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](COC)OC)O1.
What is the InChIKey of methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate?
The InChIKey is CRVBJMLVAJQJGQ-NGCLZFNLSA-N. The full InChI is InChI=1S/C15H29NO5/c1-15(2)12(19-5)8-11(14(16)20-6)21-13(15)7-10(18-4)9-17-3/h10-13,16H,7-9H2,1-6H3/b16-14-/t10-,11-,12+,13+/m0/s1.
What are the key properties of methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate?
methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate has a molecular weight of 303.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate is sourced from PubChem (CID 101150229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).