[(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate

C24H34O6 — CID 91496020

About [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate

[(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate (PubChem CID 91496020) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate
• PubChem CID: 91496020
• Molecular Formula: C24H34O6
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.24
• IUPAC Name: [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate
• SMILES: C=C(C)C=CC[C@@H](C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C[C@@H]1OC(=O)C(C)=CC
• InChI: InChI=1S/C24H34O6/c1-9-15(4)24(27)30-20-13-17(6)22(28-18(7)25)23(29-19(8)26)21(20)16(5)12-10-11-14(2)3/h9-11,13,16,20-23H,2,12H2,1,3-8H3/t16-,20+,21-,22-,23+/m1/s1
• InChIKey: XCZBNYPBEODIIG-INHYGKKTSA-N
• XLogP: 4.46
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate?

The IUPAC name of [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate (CID 91496020) is [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate?

The canonical SMILES for [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate is C=C(C)C=CC[C@@H](C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C[C@@H]1OC(=O)C(C)=CC.

What is the InChIKey of [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate?

The InChIKey is XCZBNYPBEODIIG-INHYGKKTSA-N. The full InChI is InChI=1S/C24H34O6/c1-9-15(4)24(27)30-20-13-17(6)22(28-18(7)25)23(29-19(8)26)21(20)16(5)12-10-11-14(2)3/h9-11,13,16,20-23H,2,12H2,1,3-8H3/t16-,20+,21-,22-,23+/m1/s1.

What are the key properties of [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate?

[(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate has a molecular weight of 418.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 91496020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).