[3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

C28H42O10 — CID 162890163

About [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

[3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (PubChem CID 162890163) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
• PubChem CID: 162890163
• Molecular Formula: C28H42O10
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.28
• IUPAC Name: [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
• SMILES: CCOC1CC2CC(C3(C)C(C)CC(OC(C)=O)C4(COC(C)=O)C3CCC(OC(C)=O)C43CO3)OC2O1
• InChI: InChI=1S/C28H42O10/c1-7-32-24-12-19-11-22(37-25(19)38-24)26(6)15(2)10-23(36-18(5)31)27(13-33-16(3)29)20(26)8-9-21(35-17(4)30)28(27)14-34-28/h15,19-25H,7-14H2,1-6H3
• InChIKey: KELWGSSLXXIRKR-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 119.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

The IUPAC name of [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (CID 162890163) is [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

What is the SMILES notation for [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

The canonical SMILES for [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is CCOC1CC2CC(C3(C)C(C)CC(OC(C)=O)C4(COC(C)=O)C3CCC(OC(C)=O)C43CO3)OC2O1.

What is the InChIKey of [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

The InChIKey is KELWGSSLXXIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O10/c1-7-32-24-12-19-11-22(37-25(19)38-24)26(6)15(2)10-23(36-18(5)31)27(13-33-16(3)29)20(26)8-9-21(35-17(4)30)28(27)14-34-28/h15,19-25H,7-14H2,1-6H3.

What are the key properties of [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

[3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate has a molecular weight of 538.63 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-diacetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is sourced from PubChem (CID 162890163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).