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

C38H68O8 — CID 44584148

IUPAC(2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC[C@@H]2OC(C)(C)O[C@@H]2CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-16-20-31(40)33-24-25-34(44-33)32(41)21-18-23-36-35(45-38(3,4)46-36)22-17-14-15-19-30(39)27-29-26-28(2)43-37(29)42/h26,28,30-36,39-41H,5-25,27H2,1-4H3/t28-,30+,31+,32+,33+,34+,35+,36-/m0/s1
InChIKeyHCNICOLIANUASN-DRMWWQLSSA-N
MW652.95 g/mol
LogP7.83
Rot. Bonds25

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

(2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one (PubChem CID 44584148) 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,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one
PubChem CID44584148
Molecular FormulaC38H68O8
Molecular Weight652.95 g/mol
Exact Mass652.49
IUPAC Name(2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC[C@@H]2OC(C)(C)O[C@@H]2CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-16-20-31(40)33-24-25-34(44-33)32(41)21-18-23-36-35(45-38(3,4)46-36)22-17-14-15-19-30(39)27-29-26-28(2)43-37(29)42/h26,28,30-36,39-41H,5-25,27H2,1-4H3/t28-,30+,31+,32+,33+,34+,35+,36-/m0/s1
InChIKeyHCNICOLIANUASN-DRMWWQLSSA-N
XLogP7.83
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
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,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one (CID 44584148) is (2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC[C@@H]2OC(C)(C)O[C@@H]2CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
The InChIKey is HCNICOLIANUASN-DRMWWQLSSA-N. The full InChI is InChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-16-20-31(40)33-24-25-34(44-33)32(41)21-18-23-36-35(45-38(3,4)46-36)22-17-14-15-19-30(39)27-29-26-28(2)43-37(29)42/h26,28,30-36,39-41H,5-25,27H2,1-4H3/t28-,30+,31+,32+,33+,34+,35+,36-/m0/s1.
What are the key properties of (2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R)-2-hydroxy-7-[(4R,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one has a molecular weight of 652.95 g/mol, XLogP of 7.83, 25 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,5S)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 44584148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).