(1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol

C14H28O8 — CID 139583797

IUPAC(1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol
SMILESCOC1OC(C)C(O)([C@@H](O)C[C@H](OC)[C@H](O)[C@@H](C)O)CC1O
InChIInChI=1S/C14H28O8/c1-7(15)12(18)10(20-3)5-11(17)14(19)6-9(16)13(21-4)22-8(14)2/h7-13,15-19H,5-6H2,1-4H3/t7-,8?,9?,10+,11+,12-,13?,14?/m1/s1
InChIKeyDPJADXJMXJQMMX-RTIOCKPSSA-N
MW324.37 g/mol
LogP-1.63
Rot. Bonds7

About (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol

(1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol (PubChem CID 139583797) has the molecular formula C14H28O8 and a molecular weight of 324.37 g/mol. Its IUPAC name is (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol.

Molecular Properties

Compound Name(1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol
PubChem CID139583797
Molecular FormulaC14H28O8
Molecular Weight324.37 g/mol
Exact Mass324.18
IUPAC Name(1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol
SMILESCOC1OC(C)C(O)([C@@H](O)C[C@H](OC)[C@H](O)[C@@H](C)O)CC1O
InChIInChI=1S/C14H28O8/c1-7(15)12(18)10(20-3)5-11(17)14(19)6-9(16)13(21-4)22-8(14)2/h7-13,15-19H,5-6H2,1-4H3/t7-,8?,9?,10+,11+,12-,13?,14?/m1/s1
InChIKeyDPJADXJMXJQMMX-RTIOCKPSSA-N
XLogP-1.63
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol 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

octyl beta-D-glucopyranoside
CID 62852
Octyl glucopyranoside
CID 62080
Nonyl beta-D-glucopyranoside
CID 155448
Octyl Beta-D-Galactopyranoside
CID 9549264
2-Ethylhexyl alpha-D-glucopyranoside
CID 24848590
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]
CID 131753087
n-Octylglucoside
CID 548230
Isopropyl apiosylglucoside
CID 131753154
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside
CID 73809750
octyl alpha-D-mannopyranoside
CID 10957294
octyl alpha-D-glucopyranoside
CID 445318
alpha-L-3-O-Methylmycarose pyranose
CID 12303303

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol?
The IUPAC name of (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol (CID 139583797) is (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol.
What is the SMILES notation for (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol?
The canonical SMILES for (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol is COC1OC(C)C(O)([C@@H](O)C[C@H](OC)[C@H](O)[C@@H](C)O)CC1O.
What is the InChIKey of (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol?
The InChIKey is DPJADXJMXJQMMX-RTIOCKPSSA-N. The full InChI is InChI=1S/C14H28O8/c1-7(15)12(18)10(20-3)5-11(17)14(19)6-9(16)13(21-4)22-8(14)2/h7-13,15-19H,5-6H2,1-4H3/t7-,8?,9?,10+,11+,12-,13?,14?/m1/s1.
What are the key properties of (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol?
(1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol has a molecular weight of 324.37 g/mol, XLogP of -1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol is sourced from PubChem (CID 139583797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).