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

C33H50O7 — CID 88686635

About [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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 88686635) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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: 88686635
• Molecular Formula: C33H50O7
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.36
• IUPAC Name: [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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)CC[C@H](OC(C)=O)C(C)(C)O)C[C@@H](OC(C)=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C33H50O7/c1-20(11-16-31(32(6,7)37)40-24(5)36)28-14-15-29-25(10-9-17-33(28,29)8)12-13-26-18-27(38-22(3)34)19-30(21(26)2)39-23(4)35/h12-13,20,27-31,37H,2,9-11,14-19H2,1,3-8H3/b25-12?,26-13-/t20-,27-,28-,29?,30-,31+,33-/m1/s1
• InChIKey: XSZRHIWETATCQE-JQPBKLNVSA-N
• XLogP: 6.39
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate (CID 88686635) is [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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)CC[C@H](OC(C)=O)C(C)(C)O)C[C@@H](OC(C)=O)C[C@H]1OC(C)=O.

What is the InChIKey of [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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 XSZRHIWETATCQE-JQPBKLNVSA-N. The full InChI is InChI=1S/C33H50O7/c1-20(11-16-31(32(6,7)37)40-24(5)36)28-14-15-29-25(10-9-17-33(28,29)8)12-13-26-18-27(38-22(3)34)19-30(21(26)2)39-23(4)35/h12-13,20,27-31,37H,2,9-11,14-19H2,1,3-8H3/b25-12?,26-13-/t20-,27-,28-,29?,30-,31+,33-/m1/s1.

What are the key properties of [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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 558.76 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-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 88686635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).