3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate

C36H54O8 — CID 56970272

About 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate

3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 56970272) has the molecular formula C36H54O8 and a molecular weight of 614.82 g/mol. Its IUPAC name is 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 56970272
• Molecular Formula: C36H54O8
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.38
• IUPAC Name: 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCCC(=O)OCOC(=O)C(C)(C)C)[C@@H]1O
• InChI: InChI=1S/C36H54O8/c1-23(11-9-18-35(6,7)41)27-15-16-28-25(12-10-19-36(27,28)8)13-14-26-21-29(37)32(31(39)24(26)2)42-20-17-30(38)43-22-44-33(40)34(3,4)5/h13-14,23,27-29,31-32,37,39,41H,2,10-12,15-17,19-22H2,1,3-8H3/b25-13+,26-14-/t23-,27-,28+,29-,31-,32+,36-/m1/s1
• InChIKey: GUILNUMACOBBPZ-JWQPLMLVSA-N
• XLogP: 5.40
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate (CID 56970272) is 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCCC(=O)OCOC(=O)C(C)(C)C)[C@@H]1O.

What is the InChIKey of 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is GUILNUMACOBBPZ-JWQPLMLVSA-N. The full InChI is InChI=1S/C36H54O8/c1-23(11-9-18-35(6,7)41)27-15-16-28-25(12-10-19-36(27,28)8)13-14-26-21-29(37)32(31(39)24(26)2)42-20-17-30(38)43-22-44-33(40)34(3,4)5/h13-14,23,27-29,31-32,37,39,41H,2,10-12,15-17,19-22H2,1,3-8H3/b25-13+,26-14-/t23-,27-,28+,29-,31-,32+,36-/m1/s1.

What are the key properties of 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate?

3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 614.82 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56970272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).