prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate

C43H56O8 — CID 164848415

About prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 164848415) has the molecular formula C43H56O8 and a molecular weight of 700.91 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 164848415
• Molecular Formula: C43H56O8
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.40
• IUPAC Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCCC(=C)O[C@H](C)[C@H]1C(=O)C2C(C(=O)OCC=C)=C(COC(=O)Oc3cc(CCCCC)cc(O)c3[C@@H]3C=C(C)CC[C@H]3C(=C)C)[C@H](C)[C@@H]21
• InChI: InChI=1S/C43H56O8/c1-10-13-15-17-30-22-34(44)38(32-21-26(6)18-19-31(32)25(4)5)35(23-30)51-43(47)49-24-33-28(8)36-37(29(9)50-27(7)16-14-11-2)41(45)40(36)39(33)42(46)48-20-12-3/h11-12,21-23,28-29,31-32,36-37,40,44H,2-4,7,10,13-20,24H2,1,5-6,8-9H3/t28-,29+,31-,32+,36+,37+,40?/m0/s1
• InChIKey: KRDXLMYASUYDRQ-RIFQKUBISA-N
• XLogP: 9.65
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 164848415) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCCC(=C)O[C@H](C)[C@H]1C(=O)C2C(C(=O)OCC=C)=C(COC(=O)Oc3cc(CCCCC)cc(O)c3[C@@H]3C=C(C)CC[C@H]3C(=C)C)[C@H](C)[C@@H]21.

What is the InChIKey of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is KRDXLMYASUYDRQ-RIFQKUBISA-N. The full InChI is InChI=1S/C43H56O8/c1-10-13-15-17-30-22-34(44)38(32-21-26(6)18-19-31(32)25(4)5)35(23-30)51-43(47)49-24-33-28(8)36-37(29(9)50-27(7)16-14-11-2)41(45)40(36)39(33)42(46)48-20-12-3/h11-12,21-23,28-29,31-32,36-37,40,44H,2-4,7,10,13-20,24H2,1,5-6,8-9H3/t28-,29+,31-,32+,36+,37+,40?/m0/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 700.91 g/mol, XLogP of 9.65, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hexa-1,5-dien-2-yloxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-4-methyl-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 164848415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).