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

C15H26O5 — CID 140693006

IUPAC(2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
SMILESOC1CCC([C@@H]2OC3CC(O)CC(O)C3C[C@@H]2O)CC1
InChIInChI=1S/C15H26O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h8-19H,1-7H2/t8?,9?,10?,11?,12?,13-,14?,15-/m0/s1
InChIKeyKCCZYNIEBOJZCP-QXRABXPZSA-N
MW286.37 g/mol
LogP0.19
Rot. Bonds1

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

(2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (PubChem CID 140693006) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
PubChem CID140693006
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
SMILESOC1CCC([C@@H]2OC3CC(O)CC(O)C3C[C@@H]2O)CC1
InChIInChI=1S/C15H26O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h8-19H,1-7H2/t8?,9?,10?,11?,12?,13-,14?,15-/m0/s1
InChIKeyKCCZYNIEBOJZCP-QXRABXPZSA-N
XLogP0.19
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 58711132
2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 162883968
(2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162818602
3,7-bis(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-11-ol
CID 163130630
(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-[[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
(2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 163156110
(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
(1R,6R)-7-oxabicyclo[4.1.0]heptan-3-ol
CID 12636256
2,7-dioxatricyclo[4.4.0.03,8]decan-4-ol
CID 130124205
7-oxatetracyclo[6.4.0.02,6.05,10]dodecane
CID 596297
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (CID 140693006) is (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is OC1CCC([C@@H]2OC3CC(O)CC(O)C3C[C@@H]2O)CC1.
What is the InChIKey of (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
The InChIKey is KCCZYNIEBOJZCP-QXRABXPZSA-N. The full InChI is InChI=1S/C15H26O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h8-19H,1-7H2/t8?,9?,10?,11?,12?,13-,14?,15-/m0/s1.
What are the key properties of (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?
(2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol has a molecular weight of 286.37 g/mol, XLogP of 0.19, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 140693006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).