(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol

C10H20O5 — CID 139571307

IUPAC(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(CCCCO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H20O5/c1-6-8(12)10(14)9(13)7(15-6)4-2-3-5-11/h6-14H,2-5H2,1H3/t6-,7?,8+,9+,10+/m0/s1
InChIKeyJGYMKHPWVBSGMT-ASYMRRRSSA-N
MW220.26 g/mol
LogP-0.98
Rot. Bonds4

About (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol

(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol (PubChem CID 139571307) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
PubChem CID139571307
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(CCCCO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H20O5/c1-6-8(12)10(14)9(13)7(15-6)4-2-3-5-11/h6-14H,2-5H2,1H3/t6-,7?,8+,9+,10+/m0/s1
InChIKeyJGYMKHPWVBSGMT-ASYMRRRSSA-N
XLogP-0.98
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

4-(3-methyloxiran-2-yl)butan-1-ol
CID 78061646
(3R,6R)-2-methyl-6-propyloxane-3,4,5-triol
CID 147741789
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625
(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol?
The IUPAC name of (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol (CID 139571307) is (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol is C[C@@H]1OC(CCCCO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol?
The InChIKey is JGYMKHPWVBSGMT-ASYMRRRSSA-N. The full InChI is InChI=1S/C10H20O5/c1-6-8(12)10(14)9(13)7(15-6)4-2-3-5-11/h6-14H,2-5H2,1H3/t6-,7?,8+,9+,10+/m0/s1.
What are the key properties of (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol?
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol has a molecular weight of 220.26 g/mol, XLogP of -0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 139571307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).