(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one

C38H66O8 — CID 10580116

IUPAC(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H]3CC[C@@H](CCCCC[C@@H]4CC(CC(C)=O)C(=O)O4)O3)OCO2)O1
InChIInChI=1S/C38H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-32(40)33-21-24-37(46-33)35-23-22-34(42-27-43-35)36-20-19-30(44-36)16-13-12-14-17-31-26-29(25-28(2)39)38(41)45-31/h29-37,40H,3-27H2,1-2H3/t29?,30-,31-,32-,33-,34+,35-,36+,37-/m1/s1
InChIKeyIDBFNVNFHAFMAX-SREJVNAZSA-N
MW650.94 g/mol
LogP8.14
Rot. Bonds22

About (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one

(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 10580116) has the molecular formula C38H66O8 and a molecular weight of 650.94 g/mol. Its IUPAC name is (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID10580116
Molecular FormulaC38H66O8
Molecular Weight650.94 g/mol
Exact Mass650.48
IUPAC Name(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H]3CC[C@@H](CCCCC[C@@H]4CC(CC(C)=O)C(=O)O4)O3)OCO2)O1
InChIInChI=1S/C38H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-32(40)33-21-24-37(46-33)35-23-22-34(42-27-43-35)36-20-19-30(44-36)16-13-12-14-17-31-26-29(25-28(2)39)38(41)45-31/h29-37,40H,3-27H2,1-2H3/t29?,30-,31-,32-,33-,34+,35-,36+,37-/m1/s1
InChIKeyIDBFNVNFHAFMAX-SREJVNAZSA-N
XLogP8.14
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 5459112
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 118701179
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 163037936
(5S)-5-[(11R)-11-hydroxy-11-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 10416457
5-[(11R)-11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 5318503
5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one
CID 44584453
(3S,5S)-5-[7-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 10651716
5-[7-[(5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 10077869
(3S,5R)-5-[6-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]hexyl]-3-(2-oxopropyl)oxolan-2-one
CID 162949641
(5S)-5-[7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
CID 165367206
(3S,5R)-3-(2-oxopropyl)-5-[(11R)-6,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]oxolan-2-one
CID 102585924
(5R)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801683

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one (CID 10580116) is (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H]3CC[C@@H](CCCCC[C@@H]4CC(CC(C)=O)C(=O)O4)O3)OCO2)O1.
What is the InChIKey of (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is IDBFNVNFHAFMAX-SREJVNAZSA-N. The full InChI is InChI=1S/C38H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-32(40)33-21-24-37(46-33)35-23-22-34(42-27-43-35)36-20-19-30(44-36)16-13-12-14-17-31-26-29(25-28(2)39)38(41)45-31/h29-37,40H,3-27H2,1-2H3/t29?,30-,31-,32-,33-,34+,35-,36+,37-/m1/s1.
What are the key properties of (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one?
(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 650.94 g/mol, XLogP of 8.14, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 10580116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).