butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate

C18H32O12 — CID 102372367

IUPACbutyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate
SMILESCCCCOC(=O)[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O12/c1-3-4-5-26-16(25)8(2)29-18-15(24)13(22)12(21)10(30-18)7-28-17-14(23)11(20)9(19)6-27-17/h8-15,17-24H,3-7H2,1-2H3/t8-,9+,10-,11+,12-,13+,14-,15-,17+,18-/m1/s1
InChIKeyINVNLYNDLJREQZ-FCKSIVATSA-N
MW440.44 g/mol
LogP-3.00
Rot. Bonds9

About butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate

butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate (PubChem CID 102372367) has the molecular formula C18H32O12 and a molecular weight of 440.44 g/mol. Its IUPAC name is butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate.

Molecular Properties

Compound Namebutyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate
PubChem CID102372367
Molecular FormulaC18H32O12
Molecular Weight440.44 g/mol
Exact Mass440.19
IUPAC Namebutyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate
SMILESCCCCOC(=O)[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O12/c1-3-4-5-26-16(25)8(2)29-18-15(24)13(22)12(21)10(30-18)7-28-17-14(23)11(20)9(19)6-27-17/h8-15,17-24H,3-7H2,1-2H3/t8-,9+,10-,11+,12-,13+,14-,15-,17+,18-/m1/s1
InChIKeyINVNLYNDLJREQZ-FCKSIVATSA-N
XLogP-3.00
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.44
LogP ≤ 5-3.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate with MolForge

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

Launch Full Analysis

Related Compounds

butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
CID 163075295
(2R,3R,4S,5S,6R)-2-ethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90479210
(2R,3R,4S,5S,6R)-2-hex-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162886241
(2R,3R,4S,5S,6R)-2-[(2S)-4-phenylbutan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 23630788
(2R,3R,4S,5S,6R)-2-pent-2-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162859117
(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-methylpentoxy]-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162910983
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91847673
(2R,3R,4S,5S,6R)-6-[[(4S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 52940241
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
2-[[6-[(3-ethyl-4,5-dihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20678344
(2R,5R)-2-[[(3R,6R)-6-[[(3R)-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59965356
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 54285262

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate?
The IUPAC name of butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate (CID 102372367) is butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate.
What is the SMILES notation for butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate?
The canonical SMILES for butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate is CCCCOC(=O)[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate?
The InChIKey is INVNLYNDLJREQZ-FCKSIVATSA-N. The full InChI is InChI=1S/C18H32O12/c1-3-4-5-26-16(25)8(2)29-18-15(24)13(22)12(21)10(30-18)7-28-17-14(23)11(20)9(19)6-27-17/h8-15,17-24H,3-7H2,1-2H3/t8-,9+,10-,11+,12-,13+,14-,15-,17+,18-/m1/s1.
What are the key properties of butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate?
butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate has a molecular weight of 440.44 g/mol, XLogP of -3.00, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate is sourced from PubChem (CID 102372367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).