[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate

C33H50O6 — CID 88785323

About [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate

[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate (PubChem CID 88785323) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
• PubChem CID: 88785323
• Molecular Formula: C33H50O6
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.36
• IUPAC Name: [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
• SMILES: C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)OC(C)=O)C[C@@H](OC(C)=O)CC1OC(C)=O
• InChI: InChI=1S/C33H50O6/c1-21(11-9-17-32(6,7)39-25(5)36)29-15-16-30-26(12-10-18-33(29,30)8)13-14-27-19-28(37-23(3)34)20-31(22(27)2)38-24(4)35/h13-14,21,28-31H,2,9-12,15-20H2,1,3-8H3/b26-13?,27-14-/t21-,28-,29-,30?,31?,33-/m1/s1
• InChIKey: ARGZYSFKNDYRQI-BGXYCGQLSA-N
• XLogP: 7.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

The IUPAC name of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate (CID 88785323) is [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate.

What is the SMILES notation for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

The canonical SMILES for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)OC(C)=O)C[C@@H](OC(C)=O)CC1OC(C)=O.

What is the InChIKey of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

The InChIKey is ARGZYSFKNDYRQI-BGXYCGQLSA-N. The full InChI is InChI=1S/C33H50O6/c1-21(11-9-17-32(6,7)39-25(5)36)29-15-16-30-26(12-10-18-33(29,30)8)13-14-27-19-28(37-23(3)34)20-31(22(27)2)38-24(4)35/h13-14,21,28-31H,2,9-12,15-20H2,1,3-8H3/b26-13?,27-14-/t21-,28-,29-,30?,31?,33-/m1/s1.

What are the key properties of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate has a molecular weight of 542.76 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 88785323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).