(2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one

C38H68O8 — CID 44584149

IUPAC(2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@@H]2C[C@@H](CCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)OC(C)(C)O2)O1
InChIInChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-17-20-33(40)35-23-24-36(44-35)34(41)22-21-32-27-31(45-38(3,4)46-32)19-16-14-15-18-30(39)26-29-25-28(2)43-37(29)42/h25,28,30-36,39-41H,5-24,26-27H2,1-4H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1
InChIKeyLDNNXGDTUTXATF-UOCXRWNNSA-N
MW652.95 g/mol
LogP7.83
Rot. Bonds24

About (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one (PubChem CID 44584149) has the molecular formula C38H68O8 and a molecular weight of 652.95 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one
PubChem CID44584149
Molecular FormulaC38H68O8
Molecular Weight652.95 g/mol
Exact Mass652.49
IUPAC Name(2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@@H]2C[C@@H](CCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)OC(C)(C)O2)O1
InChIInChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-17-20-33(40)35-23-24-36(44-35)34(41)22-21-32-27-31(45-38(3,4)46-32)19-16-14-15-18-30(39)26-29-25-28(2)43-37(29)42/h25,28,30-36,39-41H,5-24,26-27H2,1-4H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1
InChIKeyLDNNXGDTUTXATF-UOCXRWNNSA-N
XLogP7.83
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one (CID 44584149) is (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@@H]2C[C@@H](CCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)OC(C)(C)O2)O1.
What is the InChIKey of (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
The InChIKey is LDNNXGDTUTXATF-UOCXRWNNSA-N. The full InChI is InChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-17-20-33(40)35-23-24-36(44-35)34(41)22-21-32-27-31(45-38(3,4)46-32)19-16-14-15-18-30(39)26-29-25-28(2)43-37(29)42/h25,28,30-36,39-41H,5-24,26-27H2,1-4H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1.
What are the key properties of (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one has a molecular weight of 652.95 g/mol, XLogP of 7.83, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-2-hydroxy-7-[(4R,6R)-6-[(3R)-3-hydroxy-3-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]heptyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 44584149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).