(5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

C37H64O7 — CID 44559057

IUPAC(5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCC(=O)CCCC[C@@H]2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-/t30?,32-,33-,34-,35-,36-/m1/s1
InChIKeyMEZMFFSHBLPWKU-KFZCCCQFSA-N
MW620.91 g/mol
LogP8.11
Rot. Bonds27

About (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

(5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 44559057) has the molecular formula C37H64O7 and a molecular weight of 620.91 g/mol. Its IUPAC name is (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID44559057
Molecular FormulaC37H64O7
Molecular Weight620.91 g/mol
Exact Mass620.47
IUPAC Name(5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCC(=O)CCCC[C@@H]2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-/t30?,32-,33-,34-,35-,36-/m1/s1
InChIKeyMEZMFFSHBLPWKU-KFZCCCQFSA-N
XLogP8.11
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one (CID 44559057) is (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCC/C=C\CC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCC(=O)CCCC[C@@H]2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is MEZMFFSHBLPWKU-KFZCCCQFSA-N. The full InChI is InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-/t30?,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
(5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 620.91 g/mol, XLogP of 8.11, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 44559057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).