[(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

C18H26O7 — CID 156582276

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCC1=C(C[C@H](O)[C@@](C)(O)C1=O)[C@@H]2C
InChIInChI=1S/C18H26O7/c1-9-5-6-15(24-11(3)19)18(25-9)10(2)12-7-14(20)17(4,22)16(21)13(12)8-23-18/h9-10,14-15,20,22H,5-8H2,1-4H3/t9-,10-,14-,15-,17+,18+/m0/s1
InChIKeyMQRSLEFTXDRECM-LBEPYRKWSA-N
MW354.40 g/mol
LogP0.86
Rot. Bonds1

About [(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

[(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 (PubChem CID 156582276) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156582276
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCC1=C(C[C@H](O)[C@@](C)(O)C1=O)[C@@H]2C
InChIInChI=1S/C18H26O7/c1-9-5-6-15(24-11(3)19)18(25-9)10(2)12-7-14(20)17(4,22)16(21)13(12)8-23-18/h9-10,14-15,20,22H,5-8H2,1-4H3/t9-,10-,14-,15-,17+,18+/m0/s1
InChIKeyMQRSLEFTXDRECM-LBEPYRKWSA-N
XLogP0.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one
CID 122374715
[(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
[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 101262792
[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate
CID 162817327
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1S,2R,3S,4R,7S,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
CID 162983004
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[4-(2-methylprop-1-enyl)-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
CID 123660527
(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate
CID 13492071
[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
CID 23232805
[(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate
CID 98558101

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCC1=C(C[C@H](O)[C@@](C)(O)C1=O)[C@@H]2C.
What is the InChIKey of [(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?
The InChIKey is MQRSLEFTXDRECM-LBEPYRKWSA-N. The full InChI is InChI=1S/C18H26O7/c1-9-5-6-15(24-11(3)19)18(25-9)10(2)12-7-14(20)17(4,22)16(21)13(12)8-23-18/h9-10,14-15,20,22H,5-8H2,1-4H3/t9-,10-,14-,15-,17+,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 354.40 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156582276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).