[(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate

C19H23ClN2O6S — CID 155570821

IUPAC[(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate
SMILESCOC1C(C)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1CSc1cnc(C#N)c(Cl)c1
InChIInChI=1S/C19H23ClN2O6S/c1-10-18(25-4)17(9-29-13-5-14(20)15(6-21)22-7-13)28-16(8-26-11(2)23)19(10)27-12(3)24/h5,7,10,16-19H,8-9H2,1-4H3/t10?,16?,17-,18?,19+/m0/s1
InChIKeyFJBITQBKDDNWQO-JDOHOSGZSA-N
MW442.92 g/mol
LogP2.61
Rot. Bonds7

About [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate

[(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 155570821) has the molecular formula C19H23ClN2O6S and a molecular weight of 442.92 g/mol. Its IUPAC name is [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate
PubChem CID155570821
Molecular FormulaC19H23ClN2O6S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Name[(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate
SMILESCOC1C(C)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1CSc1cnc(C#N)c(Cl)c1
InChIInChI=1S/C19H23ClN2O6S/c1-10-18(25-4)17(9-29-13-5-14(20)15(6-21)22-7-13)28-16(8-26-11(2)23)19(10)27-12(3)24/h5,7,10,16-19H,8-9H2,1-4H3/t10?,16?,17-,18?,19+/m0/s1
InChIKeyFJBITQBKDDNWQO-JDOHOSGZSA-N
XLogP2.61
TPSA107.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate
CID 159588233
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 155251504
[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 167602219
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
CID 155570933
[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate
CID 59002366
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate (CID 155570821) is [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate is COC1C(C)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1CSc1cnc(C#N)c(Cl)c1.
What is the InChIKey of [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate?
The InChIKey is FJBITQBKDDNWQO-JDOHOSGZSA-N. The full InChI is InChI=1S/C19H23ClN2O6S/c1-10-18(25-4)17(9-29-13-5-14(20)15(6-21)22-7-13)28-16(8-26-11(2)23)19(10)27-12(3)24/h5,7,10,16-19H,8-9H2,1-4H3/t10?,16?,17-,18?,19+/m0/s1.
What are the key properties of [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate?
[(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 442.92 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-acetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanylmethyl]-5-methoxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 155570821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).