[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate

C22H22ClNO9 — CID 56931252

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2c3c(c4cc(Cl)ccc42)CCOC3=O)OC[C@@H]1OC(C)=O
InChIInChI=1S/C22H22ClNO9/c1-10(25)31-17-9-30-21(20(33-12(3)27)19(17)32-11(2)26)24-16-5-4-13(23)8-15(16)14-6-7-29-22(28)18(14)24/h4-5,8,17,19-21H,6-7,9H2,1-3H3/t17-,19-,20+,21+/m0/s1
InChIKeyCPPNIEXCAYTKIA-MJUUVYJYSA-N
MW479.87 g/mol
LogP2.33
Rot. Bonds4

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate (PubChem CID 56931252) has the molecular formula C22H22ClNO9 and a molecular weight of 479.87 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate
PubChem CID56931252
Molecular FormulaC22H22ClNO9
Molecular Weight479.87 g/mol
Exact Mass479.10
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2c3c(c4cc(Cl)ccc42)CCOC3=O)OC[C@@H]1OC(C)=O
InChIInChI=1S/C22H22ClNO9/c1-10(25)31-17-9-30-21(20(33-12(3)27)19(17)32-11(2)26)24-16-5-4-13(23)8-15(16)14-6-7-29-22(28)18(14)24/h4-5,8,17,19-21H,6-7,9H2,1-3H3/t17-,19-,20+,21+/m0/s1
InChIKeyCPPNIEXCAYTKIA-MJUUVYJYSA-N
XLogP2.33
TPSA119.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate with MolForge

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Related Compounds

[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate
CID 3808513
[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate
CID 3589094
2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid
CID 40580804
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
CID 50993150
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate
CID 7897140
6-chloro-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one
CID 13258370
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
CID 10531387
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate
CID 50992739
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate
CID 16663619
[(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate
CID 57255700

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate (CID 56931252) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2c3c(c4cc(Cl)ccc42)CCOC3=O)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate?
The InChIKey is CPPNIEXCAYTKIA-MJUUVYJYSA-N. The full InChI is InChI=1S/C22H22ClNO9/c1-10(25)31-17-9-30-21(20(33-12(3)27)19(17)32-11(2)26)24-16-5-4-13(23)8-15(16)14-6-7-29-22(28)18(14)24/h4-5,8,17,19-21H,6-7,9H2,1-3H3/t17-,19-,20+,21+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate has a molecular weight of 479.87 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate is sourced from PubChem (CID 56931252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).