[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate

C16H27ClO7 — CID 22808056

IUPAC[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCO[C@H]1CC(Cl)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C16H27ClO7/c1-8-16(11(19-4)6-13(17)21-8)24-14-7-12(20-5)15(9(2)22-14)23-10(3)18/h8-9,11-16H,6-7H2,1-5H3/t8-,9-,11-,12-,13?,14+,15+,16+/m0/s1
InChIKeyHCOSPDNTHUAMQO-RFFSNUFKSA-N
MW366.84 g/mol
LogP1.84
Rot. Bonds5

About [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 22808056) has the molecular formula C16H27ClO7 and a molecular weight of 366.84 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
PubChem CID22808056
Molecular FormulaC16H27ClO7
Molecular Weight366.84 g/mol
Exact Mass366.14
IUPAC Name[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCO[C@H]1CC(Cl)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C16H27ClO7/c1-8-16(11(19-4)6-13(17)21-8)24-14-7-12(20-5)15(9(2)22-14)23-10(3)18/h8-9,11-16H,6-7H2,1-5H3/t8-,9-,11-,12-,13?,14+,15+,16+/m0/s1
InChIKeyHCOSPDNTHUAMQO-RFFSNUFKSA-N
XLogP1.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 20577436
[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 20577435
[(2S,3S,4S,6R)-3-acetyloxy-6-[(2S,3R,4S,5S)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-2-methyloxan-4-yl] acetate
CID 102142022
[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
CID 134855233
[5-hydroxy-4-methoxy-2-[4-methoxy-6-[4-methoxy-6-(4-methoxy-2-methyl-6-oxooxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxan-3-yl] acetate
CID 163025863
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783
(6-methoxy-2,4-dimethyloxan-3-yl) acetate
CID 20577444
(4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-ol
CID 91852368
(4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-ol
CID 91846452
(4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-ol
CID 91859049

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate (CID 22808056) is [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate is CO[C@H]1CC(Cl)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](OC(C)=O)[C@H](C)O1.
What is the InChIKey of [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?
The InChIKey is HCOSPDNTHUAMQO-RFFSNUFKSA-N. The full InChI is InChI=1S/C16H27ClO7/c1-8-16(11(19-4)6-13(17)21-8)24-14-7-12(20-5)15(9(2)22-14)23-10(3)18/h8-9,11-16H,6-7H2,1-5H3/t8-,9-,11-,12-,13?,14+,15+,16+/m0/s1.
What are the key properties of [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 366.84 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 22808056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).