(6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate

C22H30O9 — CID 162987544

IUPAC(6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C3(C)CC(=O)OC31CCC(OC(C)=O)C21CO1
InChIInChI=1S/C22H30O9/c1-12-8-17(30-15(4)25)20(10-27-13(2)23)21(11-28-21)16(29-14(3)24)6-7-22(20)19(12,5)9-18(26)31-22/h12,16-17H,6-11H2,1-5H3
InChIKeyIVTTWDZJSRRHQP-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.69
Rot. Bonds4

About (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate

(6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate (PubChem CID 162987544) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate.

Molecular Properties

Compound Name(6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate
PubChem CID162987544
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name(6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C3(C)CC(=O)OC31CCC(OC(C)=O)C21CO1
InChIInChI=1S/C22H30O9/c1-12-8-17(30-15(4)25)20(10-27-13(2)23)21(11-28-21)16(29-14(3)24)6-7-22(20)19(12,5)9-18(26)31-22/h12,16-17H,6-11H2,1-5H3
InChIKeyIVTTWDZJSRRHQP-UHFFFAOYSA-N
XLogP1.69
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate with MolForge

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Related Compounds

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CID 44254165
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
CID 46883326
Vitedoin B
CID 11771639
Previtexilactone
CID 21636179
(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 71718822
Dihydroarteannuin B
CID 11831846
(2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate
CID 45360158
CID 46883182
CID 46883182
CID 46883183
CID 46883183
[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate
CID 10981453
Dihydroepoxyalantolactone
CID 71718216
(1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 14018833

Frequently Asked Questions

What is the IUPAC name of (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate?
The IUPAC name of (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate (CID 162987544) is (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate.
What is the SMILES notation for (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate?
The canonical SMILES for (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate is CC(=O)OCC12C(OC(C)=O)CC(C)C3(C)CC(=O)OC31CCC(OC(C)=O)C21CO1.
What is the InChIKey of (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate?
The InChIKey is IVTTWDZJSRRHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O9/c1-12-8-17(30-15(4)25)20(10-27-13(2)23)21(11-28-21)16(29-14(3)24)6-7-22(20)19(12,5)9-18(26)31-22/h12,16-17H,6-11H2,1-5H3.
What are the key properties of (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate?
(6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate has a molecular weight of 438.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl)methyl acetate is sourced from PubChem (CID 162987544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).