[6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

C48H78O5 — CID 6443947

IUPAC[6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CCC(C)(C)O)C(C)C1CCC2C3=CCC4CC5OC(C)(C)OC5CC4(C)C3CCC21C
InChIInChI=1S/C48H78O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)51-41(30-31-45(3,4)50)35(2)38-27-28-39-37-26-25-36-33-42-43(53-46(5,6)52-42)34-48(36,8)40(37)29-32-47(38,39)7/h10-11,13-14,16-17,26,35-36,38-43,50H,9,12,15,18-25,27-34H2,1-8H3/b11-10+,14-13+,17-16+
InChIKeyBIUCYCRDPDNJSI-WFDWJBHXSA-N
MW735.15 g/mol
LogP12.38
Rot. Bonds19

About [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

[6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 6443947) has the molecular formula C48H78O5 and a molecular weight of 735.15 g/mol. Its IUPAC name is [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
PubChem CID6443947
Molecular FormulaC48H78O5
Molecular Weight735.15 g/mol
Exact Mass734.58
IUPAC Name[6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CCC(C)(C)O)C(C)C1CCC2C3=CCC4CC5OC(C)(C)OC5CC4(C)C3CCC21C
InChIInChI=1S/C48H78O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)51-41(30-31-45(3,4)50)35(2)38-27-28-39-37-26-25-36-33-42-43(53-46(5,6)52-42)34-48(36,8)40(37)29-32-47(38,39)7/h10-11,13-14,16-17,26,35-36,38-43,50H,9,12,15,18-25,27-34H2,1-8H3/b11-10+,14-13+,17-16+
InChIKeyBIUCYCRDPDNJSI-WFDWJBHXSA-N
XLogP12.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.15
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?
The IUPAC name of [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 6443947) is [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?
The canonical SMILES for [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CCC(C)(C)O)C(C)C1CCC2C3=CCC4CC5OC(C)(C)OC5CC4(C)C3CCC21C.
What is the InChIKey of [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?
The InChIKey is BIUCYCRDPDNJSI-WFDWJBHXSA-N. The full InChI is InChI=1S/C48H78O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)51-41(30-31-45(3,4)50)35(2)38-27-28-39-37-26-25-36-33-42-43(53-46(5,6)52-42)34-48(36,8)40(37)29-32-47(38,39)7/h10-11,13-14,16-17,26,35-36,38-43,50H,9,12,15,18-25,27-34H2,1-8H3/b11-10+,14-13+,17-16+.
What are the key properties of [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?
[6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 735.15 g/mol, XLogP of 12.38, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-methyl-2-(2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl)heptan-3-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 6443947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).