(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

C11H20O3 — CID 177073132

IUPAC(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1[C@@H](C)[C@@H]2O[C@H]([C@H]1O)[C@@H](C)O2
InChIInChI=1S/C11H20O3/c1-5(2)8-6(3)11-13-7(4)10(14-11)9(8)12/h5-12H,1-4H3/t6-,7-,8-,9+,10+,11+/m1/s1
InChIKeyIYZLQBWCNWAEEZ-FJCSBZGASA-N
MW200.28 g/mol
LogP1.40
Rot. Bonds1

About (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 177073132) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID177073132
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1[C@@H](C)[C@@H]2O[C@H]([C@H]1O)[C@@H](C)O2
InChIInChI=1S/C11H20O3/c1-5(2)8-6(3)11-13-7(4)10(14-11)9(8)12/h5-12H,1-4H3/t6-,7-,8-,9+,10+,11+/m1/s1
InChIKeyIYZLQBWCNWAEEZ-FJCSBZGASA-N
XLogP1.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

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Related Compounds

(1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-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 89128000
(1S,3S,6S,8S,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-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 89335777
3,6-dimethyl-2,5,8-trioxabicyclo[5.1.0]octan-4-ol
CID 123680482
(1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073209
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,25-tris(hydroxymethyl)-15,20,30,35-tetramethyl-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 44606671
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801
(1S,2R,4S,5R)-6-propan-2-ylcyclohexane-1,2,3,4,5-pentol
CID 171442655
(1S,3S,4S,5R,7S)-7-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073250
3,4-dihydroxy-6-methyl-5-propan-2-yloxane-2-carboxylic acid
CID 159983646
(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 122596436
(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 118517804
ethane;(1S,3S,6S,8R,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-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;hexane;methane
CID 160617572

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 177073132) is (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is CC(C)[C@@H]1[C@@H](C)[C@@H]2O[C@H]([C@H]1O)[C@@H](C)O2.
What is the InChIKey of (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is IYZLQBWCNWAEEZ-FJCSBZGASA-N. The full InChI is InChI=1S/C11H20O3/c1-5(2)8-6(3)11-13-7(4)10(14-11)9(8)12/h5-12H,1-4H3/t6-,7-,8-,9+,10+,11+/m1/s1.
What are the key properties of (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 200.28 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 177073132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).