[(3aR,4S,6S,6aS,7R,8S,10aS)-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 162987546

IUPAC[(3aR,4S,6S,6aS,7R,8S,10aS)-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)OC[C@]12[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)CC(=O)O[C@]13CC[C@H](OC(C)=O)[C@]21CO1
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/t12-,16-,17-,19+,20+,21+,22-/m0/s1
InChIKeyIVTTWDZJSRRHQP-DUVJDAHTSA-N
MW438.47 g/mol
LogP1.69
Rot. Bonds4

About [(3aR,4S,6S,6aS,7R,8S,10aS)-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

[(3aR,4S,6S,6aS,7R,8S,10aS)-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 162987546) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS,7R,8S,10aS)-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[(3aR,4S,6S,6aS,7R,8S,10aS)-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 CID162987546
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[(3aR,4S,6S,6aS,7R,8S,10aS)-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)OC[C@]12[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)CC(=O)O[C@]13CC[C@H](OC(C)=O)[C@]21CO1
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/t12-,16-,17-,19+,20+,21+,22-/m0/s1
InChIKeyIVTTWDZJSRRHQP-DUVJDAHTSA-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 [(3aR,4S,6S,6aS,7R,8S,10aS)-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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(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
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(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
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[(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
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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS,7R,8S,10aS)-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 [(3aR,4S,6S,6aS,7R,8S,10aS)-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 162987546) is [(3aR,4S,6S,6aS,7R,8S,10aS)-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 [(3aR,4S,6S,6aS,7R,8S,10aS)-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 [(3aR,4S,6S,6aS,7R,8S,10aS)-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)OC[C@]12[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)CC(=O)O[C@]13CC[C@H](OC(C)=O)[C@]21CO1.
What is the InChIKey of [(3aR,4S,6S,6aS,7R,8S,10aS)-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-DUVJDAHTSA-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/t12-,16-,17-,19+,20+,21+,22-/m0/s1.
What are the key properties of [(3aR,4S,6S,6aS,7R,8S,10aS)-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?
[(3aR,4S,6S,6aS,7R,8S,10aS)-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 [(3aR,4S,6S,6aS,7R,8S,10aS)-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 162987546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).