[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

C45H76O7 — CID 131823100

IUPAC[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
SMILESCCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCc2oc(CCCCC)cc2C)o1
InChIInChI=1S/C45H76O7/c1-5-7-21-27-39-33-37(3)42(50-39)29-23-17-13-11-9-10-12-14-20-26-32-45(48)52-41(35-46)36-49-44(47)31-25-19-16-15-18-24-30-43-38(4)34-40(51-43)28-22-8-6-2/h33-34,41,46H,5-32,35-36H2,1-4H3/t41-/m0/s1
InChIKeyQEUMQFRQOPFRCB-RWYGWLOXSA-N
MW729.10 g/mol
LogP12.21
Rot. Bonds34

About [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate (PubChem CID 131823100) has the molecular formula C45H76O7 and a molecular weight of 729.10 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
PubChem CID131823100
Molecular FormulaC45H76O7
Molecular Weight729.10 g/mol
Exact Mass728.56
IUPAC Name[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
SMILESCCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCc2oc(CCCCC)cc2C)o1
InChIInChI=1S/C45H76O7/c1-5-7-21-27-39-33-37(3)42(50-39)29-23-17-13-11-9-10-12-14-20-26-32-45(48)52-41(35-46)36-49-44(47)31-25-19-16-15-18-24-30-43-38(4)34-40(51-43)28-22-8-6-2/h33-34,41,46H,5-32,35-36H2,1-4H3/t41-/m0/s1
InChIKeyQEUMQFRQOPFRCB-RWYGWLOXSA-N
XLogP12.21
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.10
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate with MolForge

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Related Compounds

[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
CID 131823102
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?
The IUPAC name of [(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) is [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate is CCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCc2oc(CCCCC)cc2C)o1.
What is the InChIKey of [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?
The InChIKey is QEUMQFRQOPFRCB-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H76O7/c1-5-7-21-27-39-33-37(3)42(50-39)29-23-17-13-11-9-10-12-14-20-26-32-45(48)52-41(35-46)36-49-44(47)31-25-19-16-15-18-24-30-43-38(4)34-40(51-43)28-22-8-6-2/h33-34,41,46H,5-32,35-36H2,1-4H3/t41-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?
[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate has a molecular weight of 729.10 g/mol, XLogP of 12.21, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate is sourced from PubChem (CID 131823100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).