[6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate

C23H32O11 — CID 162932740

IUPAC[6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate
SMILESCCOCC1=C2C(OC(C)=O)CC(C)(OC(C)=O)C3(O)CCC(C)(O)C(OC(C)=O)C23OC1=O
InChIInChI=1S/C23H32O11/c1-7-30-11-15-17-16(31-12(2)24)10-21(6,33-14(4)26)22(29)9-8-20(5,28)19(32-13(3)25)23(17,22)34-18(15)27/h16,19,28-29H,7-11H2,1-6H3
InChIKeyLGJQJUDAOYMIQX-UHFFFAOYSA-N
MW484.50 g/mol
LogP0.48
Rot. Bonds6

About [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate

[6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate (PubChem CID 162932740) has the molecular formula C23H32O11 and a molecular weight of 484.50 g/mol. Its IUPAC name is [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate
PubChem CID162932740
Molecular FormulaC23H32O11
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name[6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate
SMILESCCOCC1=C2C(OC(C)=O)CC(C)(OC(C)=O)C3(O)CCC(C)(O)C(OC(C)=O)C23OC1=O
InChIInChI=1S/C23H32O11/c1-7-30-11-15-17-16(31-12(2)24)10-21(6,33-14(4)26)22(29)9-8-20(5,28)19(32-13(3)25)23(17,22)34-18(15)27/h16,19,28-29H,7-11H2,1-6H3
InChIKeyLGJQJUDAOYMIQX-UHFFFAOYSA-N
XLogP0.48
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate with MolForge

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Related Compounds

[(4S,6R,6aS,9R,10S,10aS)-6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 131848006
[(1S,2E,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044262
[(1S,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044263
[(1S,2E,8R,10R,11S)-6-(ethoxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 162895191
[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
CID 10640733
ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
CID 167244113
[(1S,2E,8R,10S,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 162903398
[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate
CID 142122560
methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate
CID 101376952
[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate
CID 155931362
[(1S,2E,8S,10R,11R)-10-hydroxy-11-methoxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] acetate
CID 163000039
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936

Frequently Asked Questions

What is the IUPAC name of [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate?
The IUPAC name of [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate (CID 162932740) is [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate.
What is the SMILES notation for [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate?
The canonical SMILES for [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate is CCOCC1=C2C(OC(C)=O)CC(C)(OC(C)=O)C3(O)CCC(C)(O)C(OC(C)=O)C23OC1=O.
What is the InChIKey of [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate?
The InChIKey is LGJQJUDAOYMIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O11/c1-7-30-11-15-17-16(31-12(2)24)10-21(6,33-14(4)26)22(29)9-8-20(5,28)19(32-13(3)25)23(17,22)34-18(15)27/h16,19,28-29H,7-11H2,1-6H3.
What are the key properties of [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate?
[6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate has a molecular weight of 484.50 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate is sourced from PubChem (CID 162932740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).