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

C33H50O4 — CID 58754568

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

[(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (PubChem CID 58754568) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is [(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• PubChem CID: 58754568
• Molecular Formula: C33H50O4
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.37
• IUPAC Name: [(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C2(CCCC(C)(C)C)CC2)C[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H50O4/c1-22-26(20-27(36-23(2)34)21-29(22)37-24(3)35)12-11-25-10-8-16-32(7)28(25)13-14-30(32)33(18-19-33)17-9-15-31(4,5)6/h11-12,27-30H,1,8-10,13-21H2,2-7H3/b25-11+,26-12-/t27-,28?,29+,30?,32+/m1/s1
• InChIKey: VRPDSSMNHSDWSZ-MDOZFUEQSA-N
• XLogP: 8.27
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (CID 58754568) is [(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

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

The canonical SMILES for [(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C2(CCCC(C)(C)C)CC2)C[C@@H](OC(C)=O)C[C@@H]1OC(C)=O.

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

The InChIKey is VRPDSSMNHSDWSZ-MDOZFUEQSA-N. The full InChI is InChI=1S/C33H50O4/c1-22-26(20-27(36-23(2)34)21-29(22)37-24(3)35)12-11-25-10-8-16-32(7)28(25)13-14-30(32)33(18-19-33)17-9-15-31(4,5)6/h11-12,27-30H,1,8-10,13-21H2,2-7H3/b25-11+,26-12-/t27-,28?,29+,30?,32+/m1/s1.

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

[(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate has a molecular weight of 510.76 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5Z)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 58754568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).