2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol

C16H28O6 — CID 162883968

IUPAC2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
SMILESCOC1CC(C2OC3CC(O)CC(O)C3CC2O)CCC1O
InChIInChI=1S/C16H28O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h8-20H,2-7H2,1H3
InChIKeyMYUSLVBDKUUQFL-UHFFFAOYSA-N
MW316.39 g/mol
LogP-0.19
Rot. Bonds2

About 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol

2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (PubChem CID 162883968) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
PubChem CID162883968
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
SMILESCOC1CC(C2OC3CC(O)CC(O)C3CC2O)CCC1O
InChIInChI=1S/C16H28O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h8-20H,2-7H2,1H3
InChIKeyMYUSLVBDKUUQFL-UHFFFAOYSA-N
XLogP-0.19
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 140693006
2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 58711132
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163125723
2-methoxy-4-(oxiran-2-yl)cyclohexan-1-ol
CID 23118753
2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
CID 163123587
5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 140707014
[(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate
CID 162929837
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162820004
2-[[6-[[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163128568
7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 140633953
2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 163153066
(2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 163153069

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
The IUPAC name of 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (CID 162883968) is 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
The canonical SMILES for 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is COC1CC(C2OC3CC(O)CC(O)C3CC2O)CCC1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
The InChIKey is MYUSLVBDKUUQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h8-20H,2-7H2,1H3.
What are the key properties of 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol has a molecular weight of 316.39 g/mol, XLogP of -0.19, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 162883968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).