[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate

C42H70O7 — CID 131823102

IUPAC[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
SMILESCCCCCc1cc(C)c(CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCc2oc(CCCCC)c(C)c2C)o1
InChIInChI=1S/C42H70O7/c1-6-8-18-24-36-30-33(3)38(47-36)25-20-14-10-12-16-22-28-41(44)46-32-37(31-43)48-42(45)29-23-17-13-11-15-21-27-40-35(5)34(4)39(49-40)26-19-9-7-2/h30,37,43H,6-29,31-32H2,1-5H3/t37-/m0/s1
InChIKeyDSKJJUAFZIDNKI-QNGWXLTQSA-N
MW687.01 g/mol
LogP10.96
Rot. Bonds30

About [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate

[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate (PubChem CID 131823102) has the molecular formula C42H70O7 and a molecular weight of 687.01 g/mol. Its IUPAC name is [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate.

Molecular Properties

Compound Name[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
PubChem CID131823102
Molecular FormulaC42H70O7
Molecular Weight687.01 g/mol
Exact Mass686.51
IUPAC Name[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
SMILESCCCCCc1cc(C)c(CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCc2oc(CCCCC)c(C)c2C)o1
InChIInChI=1S/C42H70O7/c1-6-8-18-24-36-30-33(3)38(47-36)25-20-14-10-12-16-22-28-41(44)46-32-37(31-43)48-42(45)29-23-17-13-11-15-21-27-40-35(5)34(4)39(49-40)26-19-9-7-2/h30,37,43H,6-29,31-32H2,1-5H3/t37-/m0/s1
InChIKeyDSKJJUAFZIDNKI-QNGWXLTQSA-N
XLogP10.96
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.01
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
CID 131823100
2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134159875
2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134159914
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
CID 131770151
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
CID 131821801
2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 131770079
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
CID 131770148
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
CID 131820948
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
CID 131820916
[(2S)-1-docosanoyloxy-3-hydroxypropan-2-yl] tetracosanoate
CID 53478380
(1-hydroxy-3-nonanoyloxypropan-2-yl) hexadecanoate
CID 138139265
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate
CID 134743314

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate?
The IUPAC name of [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate (CID 131823102) is [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate.
What is the SMILES notation for [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate?
The canonical SMILES for [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate is CCCCCc1cc(C)c(CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCc2oc(CCCCC)c(C)c2C)o1.
What is the InChIKey of [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate?
The InChIKey is DSKJJUAFZIDNKI-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H70O7/c1-6-8-18-24-36-30-33(3)38(47-36)25-20-14-10-12-16-22-28-41(44)46-32-37(31-43)48-42(45)29-23-17-13-11-15-21-27-40-35(5)34(4)39(49-40)26-19-9-7-2/h30,37,43H,6-29,31-32H2,1-5H3/t37-/m0/s1.
What are the key properties of [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate?
[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate has a molecular weight of 687.01 g/mol, XLogP of 10.96, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate is sourced from PubChem (CID 131823102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).