(5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one

C31H54O7 — CID 10459900

IUPAC(5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCC[C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]1CC(CC(C)=O)C(=O)O1
InChIInChI=1S/C31H54O7/c1-3-4-5-6-8-11-14-17-28(33)24-36-20-21-37-25-29(34)18-15-12-9-7-10-13-16-19-30-23-27(22-26(2)32)31(35)38-30/h27-30,33-34H,3-14,16-17,19-25H2,1-2H3/t27?,28-,29+,30-/m1/s1
InChIKeyGDARJSGQHFQVPG-BCVVUZKJSA-N
MW538.77 g/mol
LogP5.53
Rot. Bonds24

About (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one

(5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 10459900) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID10459900
Molecular FormulaC31H54O7
Molecular Weight538.77 g/mol
Exact Mass538.39
IUPAC Name(5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCC[C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]1CC(CC(C)=O)C(=O)O1
InChIInChI=1S/C31H54O7/c1-3-4-5-6-8-11-14-17-28(33)24-36-20-21-37-25-29(34)18-15-12-9-7-10-13-16-19-30-23-27(22-26(2)32)31(35)38-30/h27-30,33-34H,3-14,16-17,19-25H2,1-2H3/t27?,28-,29+,30-/m1/s1
InChIKeyGDARJSGQHFQVPG-BCVVUZKJSA-N
XLogP5.53
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
CID 165367206
(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
(3R,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801684
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one (CID 10459900) is (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCC[C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]1CC(CC(C)=O)C(=O)O1.
What is the InChIKey of (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is GDARJSGQHFQVPG-BCVVUZKJSA-N. The full InChI is InChI=1S/C31H54O7/c1-3-4-5-6-8-11-14-17-28(33)24-36-20-21-37-25-29(34)18-15-12-9-7-10-13-16-19-30-23-27(22-26(2)32)31(35)38-30/h27-30,33-34H,3-14,16-17,19-25H2,1-2H3/t27?,28-,29+,30-/m1/s1.
What are the key properties of (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one?
(5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 538.77 g/mol, XLogP of 5.53, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(10S)-10-hydroxy-11-[2-[(2R)-2-hydroxyundecoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 10459900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).