[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C36H46O11 — CID 10168499

About [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 10168499) has the molecular formula C36H46O11 and a molecular weight of 654.75 g/mol. Its IUPAC name is [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 10168499
• Molecular Formula: C36H46O11
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.30
• IUPAC Name: [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• SMILES: CCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(CO3)[C@@H]2C/C=C2/C(=O)OC[C@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)[C@]1(C)COC(C)=O
• InChI: InChI=1S/C36H46O11/c1-7-31(38)47-30-15-16-34(3)28(35(30,4)20-44-22(2)37)14-17-36(21-45-36)29(34)12-10-24-27(19-43-33(24)40)46-32(39)13-9-23-8-11-25(41-5)26(18-23)42-6/h8-11,13,18,27-30H,7,12,14-17,19-21H2,1-6H3/b13-9+,24-10+/t27-,28?,29-,30-,34+,35+,36+/m1/s1
• InChIKey: FOVPVUNXXSMFBF-FCDGKDJHSA-N
• XLogP: 4.99
• TPSA: 136.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 10168499) is [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(CO3)[C@@H]2C/C=C2/C(=O)OC[C@H]2OC(=O)/C=C/c2ccc(OC)c(OC)c2)[C@]1(C)COC(C)=O.

What is the InChIKey of [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is FOVPVUNXXSMFBF-FCDGKDJHSA-N. The full InChI is InChI=1S/C36H46O11/c1-7-31(38)47-30-15-16-34(3)28(35(30,4)20-44-22(2)37)14-17-36(21-45-36)29(34)12-10-24-27(19-43-33(24)40)46-32(39)13-9-23-8-11-25(41-5)26(18-23)42-6/h8-11,13,18,27-30H,7,12,14-17,19-21H2,1-6H3/b13-9+,24-10+/t27-,28?,29-,30-,34+,35+,36+/m1/s1.

What are the key properties of [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 654.75 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 10168499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).