(4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one

C12H20O6 — CID 46180493

IUPAC(4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one
SMILESC[C@@H](O)CCC1(C[C@@H]2OC(=O)C[C@@H]2O)OCCO1
InChIInChI=1S/C12H20O6/c1-8(13)2-3-12(16-4-5-17-12)7-10-9(14)6-11(15)18-10/h8-10,13-14H,2-7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyGTDLKQJTCKZIHK-UTLUCORTSA-N
MW260.29 g/mol
LogP-0.04
Rot. Bonds5

About (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one

(4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one (PubChem CID 46180493) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one
PubChem CID46180493
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one
SMILESC[C@@H](O)CCC1(C[C@@H]2OC(=O)C[C@@H]2O)OCCO1
InChIInChI=1S/C12H20O6/c1-8(13)2-3-12(16-4-5-17-12)7-10-9(14)6-11(15)18-10/h8-10,13-14H,2-7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyGTDLKQJTCKZIHK-UTLUCORTSA-N
XLogP-0.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one with MolForge

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Related Compounds

[(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate
CID 127049263
Undecanoic acid (2S,3R)-2-hydroxymethyl-5-oxo-tetrahydro-furan-3-yl ester
CID 44276186
Cladospolide F
CID 122186299
Tetradecanoic acid 2-(2-hydroxy-ethyl)-5-oxo-tetrahydro-furan-3-yl ester
CID 44278002
(4R,5R)-4-hydroxy-5-tridecyloxolan-2-one
CID 15232522
Heptanoic acid (2S,3R)-2-hydroxymethyl-5-oxo-tetrahydro-furan-3-yl ester
CID 44276187
(4R,5R)-4-hydroxy-5-nonyloxolan-2-one
CID 134143659
Bassianolone
CID 11816760
(2R,5S,7S)-3alpha-hydroxyexogonic acid
CID 71524174
Cephalosporolide J
CID 139591232
Ent-cladospolide F
CID 146682965
Cladospolide G
CID 146682966

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one (CID 46180493) is (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one is C[C@@H](O)CCC1(C[C@@H]2OC(=O)C[C@@H]2O)OCCO1.
What is the InChIKey of (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one?
The InChIKey is GTDLKQJTCKZIHK-UTLUCORTSA-N. The full InChI is InChI=1S/C12H20O6/c1-8(13)2-3-12(16-4-5-17-12)7-10-9(14)6-11(15)18-10/h8-10,13-14H,2-7H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one?
(4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one has a molecular weight of 260.29 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-[[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]methyl]oxolan-2-one is sourced from PubChem (CID 46180493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).