[6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate

C22H30O8 — CID 21150894

IUPAC[6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate
SMILESCC(=O)OCC1=CC(OC(=O)CC(C)C)C2C(=C1)OC1(CO1)C2OC(=O)CC(C)C
InChIInChI=1S/C22H30O8/c1-12(2)6-18(24)28-16-8-15(10-26-14(5)23)9-17-20(16)21(22(30-17)11-27-22)29-19(25)7-13(3)4/h8-9,12-13,16,20-21H,6-7,10-11H2,1-5H3
InChIKeyYHASTKXIRLGHPD-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.66
Rot. Bonds8

About [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate

[6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate (PubChem CID 21150894) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate
PubChem CID21150894
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate
SMILESCC(=O)OCC1=CC(OC(=O)CC(C)C)C2C(=C1)OC1(CO1)C2OC(=O)CC(C)C
InChIInChI=1S/C22H30O8/c1-12(2)6-18(24)28-16-8-15(10-26-14(5)23)9-17-20(16)21(22(30-17)11-27-22)29-19(25)7-13(3)4/h8-9,12-13,16,20-21H,6-7,10-11H2,1-5H3
InChIKeyYHASTKXIRLGHPD-UHFFFAOYSA-N
XLogP2.66
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6S,7R)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
CID 122130058
[(1R,6S,7R,7aR)-6-acetyloxy-4-(acetyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
CID 162914435
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
CID 163078635
[(1R,6R,7R,7aR)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
CID 154831452
[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-[(3S)-3-methylpentanoyl]oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] (3R)-3-methylpentanoate
CID 163188397
[(1S,2S,3S,4R,7S,12S,13S,14R,15R,16R,17R)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
CID 163185117
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620
[(1S,2S,3S,4R,7S,8Z,10Z,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate
CID 163086312
[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
CID 78106274
(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
CID 11379050

Frequently Asked Questions

What is the IUPAC name of [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate?
The IUPAC name of [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate (CID 21150894) is [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate.
What is the SMILES notation for [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate?
The canonical SMILES for [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate is CC(=O)OCC1=CC(OC(=O)CC(C)C)C2C(=C1)OC1(CO1)C2OC(=O)CC(C)C.
What is the InChIKey of [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate?
The InChIKey is YHASTKXIRLGHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-12(2)6-18(24)28-16-8-15(10-26-14(5)23)9-17-20(16)21(22(30-17)11-27-22)29-19(25)7-13(3)4/h8-9,12-13,16,20-21H,6-7,10-11H2,1-5H3.
What are the key properties of [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate?
[6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate has a molecular weight of 422.47 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate is sourced from PubChem (CID 21150894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).