(5S,6S)-6-(3-methylbutyl)oxane-2,5-diol

C10H20O3 — CID 138718245

IUPAC(5S,6S)-6-(3-methylbutyl)oxane-2,5-diol
SMILESCC(C)CC[C@@H]1OC(O)CC[C@@H]1O
InChIInChI=1S/C10H20O3/c1-7(2)3-5-9-8(11)4-6-10(12)13-9/h7-12H,3-6H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyBNNMJACVJMRNAV-XMCUXHSSSA-N
MW188.27 g/mol
LogP1.28
Rot. Bonds3

About (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol

(5S,6S)-6-(3-methylbutyl)oxane-2,5-diol (PubChem CID 138718245) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol.

Molecular Properties

Compound Name(5S,6S)-6-(3-methylbutyl)oxane-2,5-diol
PubChem CID138718245
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(5S,6S)-6-(3-methylbutyl)oxane-2,5-diol
SMILESCC(C)CC[C@@H]1OC(O)CC[C@@H]1O
InChIInChI=1S/C10H20O3/c1-7(2)3-5-9-8(11)4-6-10(12)13-9/h7-12H,3-6H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyBNNMJACVJMRNAV-XMCUXHSSSA-N
XLogP1.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol 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

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(octyloxy)-tetrahydro-2H-pyran-2,3,5-triol
CID 44408489
Caryophyllose
CID 11483321
Caryophyllan
CID 139583797
(2R,3R,5S,6R)-2-(hydroxymethyl)-3,5,6-trimethyloxan-2-ol
CID 44370390
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(nonyloxy)-tetrahydro-2H-pyran-2,3,5-triol
CID 44408498
(2R,3S,4R,5R,6S)-6-cyclohexyloxy-2-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 46885408
(2R,3S,4R,5R,6S)-6-cyclohexyloxy-2-(hydroxymethyl)-5-(2-hydroxypropyl)oxane-3,4-diol
CID 46885409
12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl))-3-O-methyl-D-galactopyranose
CID 139591154
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
CID 137321205
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
CID 137321206
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
CID 137322691
methyl 2-deoxy-2-methyl-alpha-D-mannopyranoside
CID 147671294

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol?
The IUPAC name of (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol (CID 138718245) is (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol.
What is the SMILES notation for (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol?
The canonical SMILES for (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol is CC(C)CC[C@@H]1OC(O)CC[C@@H]1O.
What is the InChIKey of (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol?
The InChIKey is BNNMJACVJMRNAV-XMCUXHSSSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(2)3-5-9-8(11)4-6-10(12)13-9/h7-12H,3-6H2,1-2H3/t8-,9-,10?/m0/s1.
What are the key properties of (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol?
(5S,6S)-6-(3-methylbutyl)oxane-2,5-diol has a molecular weight of 188.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(3-methylbutyl)oxane-2,5-diol is sourced from PubChem (CID 138718245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).