[(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate

C19H24O8 — CID 163063492

IUPAC[(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCc1c(cc(O)c(C)c1O)[C@@H]2OC(C)=O
InChIInChI=1S/C19H24O8/c1-9-5-6-16(25-11(3)20)19(27-9)18(26-12(4)21)13-7-15(22)10(2)17(23)14(13)8-24-19/h7,9,16,18,22-23H,5-6,8H2,1-4H3/t9-,16-,18-,19-/m0/s1
InChIKeyPLVLDRIHJAEAJS-OSXYSESHSA-N
MW380.39 g/mol
LogP2.37
Rot. Bonds2

About [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate

[(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate (PubChem CID 163063492) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate.

Molecular Properties

Compound Name[(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate
PubChem CID163063492
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name[(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCc1c(cc(O)c(C)c1O)[C@@H]2OC(C)=O
InChIInChI=1S/C19H24O8/c1-9-5-6-16(25-11(3)20)19(27-9)18(26-12(4)21)13-7-15(22)10(2)17(23)14(13)8-24-19/h7,9,16,18,22-23H,5-6,8H2,1-4H3/t9-,16-,18-,19-/m0/s1
InChIKeyPLVLDRIHJAEAJS-OSXYSESHSA-N
XLogP2.37
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-methyl-3,4,6,10b-tetrahydro-2H-pyrano[3,2-c]isochromene-4a,7,9-triol
CID 75368714
[(3R,3'S,4S,6S,6'S,7R)-6,7-dihydroxy-4,6',7-trimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
CID 156582276
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
CID 100974772
1-(3,5-dihydroxy-4-methylphenyl)-2-hydroxy-2-(5-methyloxolan-2-yl)ethanone
CID 162894737
(5-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 174515763
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
CID 5315865
[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate
CID 11498272
[(1R,4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 11413165
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde
CID 163063462
[(2R,3S,5R,6R)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
CID 15332281
(3-fluorooxan-2-yl) acetate
CID 134578078

Frequently Asked Questions

What is the IUPAC name of [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate?
The IUPAC name of [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate (CID 163063492) is [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate.
What is the SMILES notation for [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate?
The canonical SMILES for [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate is CC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCc1c(cc(O)c(C)c1O)[C@@H]2OC(C)=O.
What is the InChIKey of [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate?
The InChIKey is PLVLDRIHJAEAJS-OSXYSESHSA-N. The full InChI is InChI=1S/C19H24O8/c1-9-5-6-16(25-11(3)20)19(27-9)18(26-12(4)21)13-7-15(22)10(2)17(23)14(13)8-24-19/h7,9,16,18,22-23H,5-6,8H2,1-4H3/t9-,16-,18-,19-/m0/s1.
What are the key properties of [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate?
[(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate has a molecular weight of 380.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3'S,4S,6'S)-4-acetyloxy-6,8-dihydroxy-6',7-dimethylspiro[1,4-dihydroisochromene-3,2'-oxane]-3'-yl] acetate is sourced from PubChem (CID 163063492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).