[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate

C16H22O7 — CID 162817327

IUPAC[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate
SMILESCC(=O)OC1CC(O)C2CCC3=C(CO)C(=O)OC3C2C1(C)O
InChIInChI=1S/C16H22O7/c1-7(18)22-12-5-11(19)9-4-3-8-10(6-17)15(20)23-14(8)13(9)16(12,2)21/h9,11-14,17,19,21H,3-6H2,1-2H3
InChIKeyXLZCIXWVVZTPFO-UHFFFAOYSA-N
MW326.35 g/mol
LogP-0.33
Rot. Bonds2

About [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate

[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate (PubChem CID 162817327) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate.

Molecular Properties

Compound Name[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate
PubChem CID162817327
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate
SMILESCC(=O)OC1CC(O)C2CCC3=C(CO)C(=O)OC3C2C1(C)O
InChIInChI=1S/C16H22O7/c1-7(18)22-12-5-11(19)9-4-3-8-10(6-17)15(20)23-14(8)13(9)16(12,2)21/h9,11-14,17,19,21H,3-6H2,1-2H3
InChIKeyXLZCIXWVVZTPFO-UHFFFAOYSA-N
XLogP-0.33
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(5Z,7S,9R,11aR)-7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 163194481
[7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 162921902
[(7S,9S,10Z,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085906
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(7S,9R,10E,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085907
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
CID 162897166
(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
CID 122401485
[(1R,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] butanoate
CID 162885077
[(1R,2R,3S,4R,5R,7S,8S,9S,12Z,14S,17R)-7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] butanoate
CID 10674261
[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101288309
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147

Frequently Asked Questions

What is the IUPAC name of [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate?
The IUPAC name of [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) is [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate.
What is the SMILES notation for [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate?
The canonical SMILES for [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate is CC(=O)OC1CC(O)C2CCC3=C(CO)C(=O)OC3C2C1(C)O.
What is the InChIKey of [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate?
The InChIKey is XLZCIXWVVZTPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-7(18)22-12-5-11(19)9-4-3-8-10(6-17)15(20)23-14(8)13(9)16(12,2)21/h9,11-14,17,19,21H,3-6H2,1-2H3.
What are the key properties of [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate?
[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate has a molecular weight of 326.35 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate is sourced from PubChem (CID 162817327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).