[(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate

C46H78O4 — CID 20842529

About [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate

[(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate (PubChem CID 20842529) has the molecular formula C46H78O4 and a molecular weight of 695.13 g/mol. Its IUPAC name is [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate.

Molecular Properties

• Compound Name: [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate
• PubChem CID: 20842529
• Molecular Formula: C46H78O4
• Molecular Weight: 695.13 g/mol
• Exact Mass: 694.59
• IUPAC Name: [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)/C=C/[C@H](C)C(C)C)C34C=CC2(C1)OO4
• InChI: InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(47)48-38-28-31-44(7)41-29-30-43(6)39(37(5)25-24-36(4)35(2)3)26-27-40(43)46(41)33-32-45(44,34-38)49-50-46/h24-25,32-33,35-41H,8-23,26-31,34H2,1-7H3/b25-24+/t36-,37?,38-,39+,40?,41?,43+,44+,45?,46?/m0/s1
• InChIKey: AAVOORLCDILPHX-PAVXDZIKSA-N
• XLogP: 13.29
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.13
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate?

The IUPAC name of [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate (CID 20842529) is [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate.

What is the SMILES notation for [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate?

The canonical SMILES for [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(C)/C=C/[C@H](C)C(C)C)C34C=CC2(C1)OO4.

What is the InChIKey of [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate?

The InChIKey is AAVOORLCDILPHX-PAVXDZIKSA-N. The full InChI is InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(47)48-38-28-31-44(7)41-29-30-43(6)39(37(5)25-24-36(4)35(2)3)26-27-40(43)46(41)33-32-45(44,34-38)49-50-46/h24-25,32-33,35-41H,8-23,26-31,34H2,1-7H3/b25-24+/t36-,37?,38-,39+,40?,41?,43+,44+,45?,46?/m0/s1.

What are the key properties of [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate?

[(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate has a molecular weight of 695.13 g/mol, XLogP of 13.29, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate is sourced from PubChem (CID 20842529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).