2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H36O7 — CID 162831645

IUPAC2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC1C2CC(OC3OC(CO)C(O)C(O)C3O)C(C)(C1O)C2(C)C
InChIInChI=1S/C20H36O7/c1-5-6-7-10-11-8-13(20(4,17(10)25)19(11,2)3)27-18-16(24)15(23)14(22)12(9-21)26-18/h10-18,21-25H,5-9H2,1-4H3
InChIKeyKZVURNVUGCMDSM-UHFFFAOYSA-N
MW388.50 g/mol
LogP0.40
Rot. Bonds6

About 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162831645) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162831645
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC1C2CC(OC3OC(CO)C(O)C(O)C3O)C(C)(C1O)C2(C)C
InChIInChI=1S/C20H36O7/c1-5-6-7-10-11-8-13(20(4,17(10)25)19(11,2)3)27-18-16(24)15(23)14(22)12(9-21)26-18/h10-18,21-25H,5-9H2,1-4H3
InChIKeyKZVURNVUGCMDSM-UHFFFAOYSA-N
XLogP0.40
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247
(1R,2S,3S,5S,6S,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one
CID 44559639
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
CID 101214487
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,4S,6S,7R)-7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 10760131

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162831645) is 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCC1C2CC(OC3OC(CO)C(O)C(O)C3O)C(C)(C1O)C2(C)C.
What is the InChIKey of 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KZVURNVUGCMDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7/c1-5-6-7-10-11-8-13(20(4,17(10)25)19(11,2)3)27-18-16(24)15(23)14(22)12(9-21)26-18/h10-18,21-25H,5-9H2,1-4H3.
What are the key properties of 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.50 g/mol, XLogP of 0.40, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162831645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).