[(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol

C9H16O3 — CID 131041848

IUPAC[(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol
SMILESC[C@H]1[C@H]2OC(C[C@@H]2C)O[C@H]1CO
InChIInChI=1S/C9H16O3/c1-5-3-8-11-7(4-10)6(2)9(5)12-8/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8?,9-/m0/s1
InChIKeyBLWCDRQJOATNNS-XBLIJXAISA-N
MW172.22 g/mol
LogP0.76
Rot. Bonds1

About [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol

[(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol (PubChem CID 131041848) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol
PubChem CID131041848
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol
SMILESC[C@H]1[C@H]2OC(C[C@@H]2C)O[C@H]1CO
InChIInChI=1S/C9H16O3/c1-5-3-8-11-7(4-10)6(2)9(5)12-8/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8?,9-/m0/s1
InChIKeyBLWCDRQJOATNNS-XBLIJXAISA-N
XLogP0.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol with MolForge

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Related Compounds

[6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 130148196
(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methanol
CID 154314809
[(3S,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 157375693
[(2S,3S,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 163662814
(1S,3R,6S,8S,11S,13S,16S,18R,21S,23S,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48-icosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 89205460
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 11805484
6-(hydroxymethyl)-5-methyloxan-3-ol
CID 123248394
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
ethane;(2S,5S)-6-(hydroxymethyl)-4-methyloxane-2,5-diol
CID 156740552
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
2-(hydroxymethyl)-3,5,6-trimethyloxan-4-ol
CID 22983061

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol?
The IUPAC name of [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol (CID 131041848) is [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol.
What is the SMILES notation for [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol?
The canonical SMILES for [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol is C[C@H]1[C@H]2OC(C[C@@H]2C)O[C@H]1CO.
What is the InChIKey of [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol?
The InChIKey is BLWCDRQJOATNNS-XBLIJXAISA-N. The full InChI is InChI=1S/C9H16O3/c1-5-3-8-11-7(4-10)6(2)9(5)12-8/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8?,9-/m0/s1.
What are the key properties of [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol?
[(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol has a molecular weight of 172.22 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-4,6-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]methanol is sourced from PubChem (CID 131041848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).