2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol

C27H44O16 — CID 140689788

IUPAC2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol
SMILESC[C@@H]1O[C@@H](OC[C@H]2OC(OC3=C(C4CCC(O)C(O)C4)OC4CC(O)CC(O)C4C3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H44O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h8-23,26-38H,2-7H2,1H3/t8-,9?,10?,11?,12?,13?,14?,15+,16?,17-,18+,19?,20+,21-,22+,23+,26+,27?/m0/s1
InChIKeyIQAQBOLUNPSCQJ-HUBXZTHMSA-N
MW624.63 g/mol
LogP-4.72
Rot. Bonds6

About 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol

2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol (PubChem CID 140689788) has the molecular formula C27H44O16 and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol.

Molecular Properties

Compound Name2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol
PubChem CID140689788
Molecular FormulaC27H44O16
Molecular Weight624.63 g/mol
Exact Mass624.26
IUPAC Name2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol
SMILESC[C@@H]1O[C@@H](OC[C@H]2OC(OC3=C(C4CCC(O)C(O)C4)OC4CC(O)CC(O)C4C3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H44O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h8-23,26-38H,2-7H2,1H3/t8-,9?,10?,11?,12?,13?,14?,15+,16?,17-,18+,19?,20+,21-,22+,23+,26+,27?/m0/s1
InChIKeyIQAQBOLUNPSCQJ-HUBXZTHMSA-N
XLogP-4.72
TPSA268.68 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 5-4.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163125336
(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-[[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
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162930745
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 132533502
(2R,3R,4S,5S,6S)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995019
(2R,3S,4S,5S,6S)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995015
(2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162997864
2-methyl-6-[[3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 75216085
2-[[3,4-dihydroxy-5-[(2S,3S)-3-methylpentan-2-yl]oxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162704967
2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 140890788
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(trideuteriomethoxy)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 169440899

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol?
The IUPAC name of 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol (CID 140689788) is 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol.
What is the SMILES notation for 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol?
The canonical SMILES for 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol is C[C@@H]1O[C@@H](OC[C@H]2OC(OC3=C(C4CCC(O)C(O)C4)OC4CC(O)CC(O)C4C3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol?
The InChIKey is IQAQBOLUNPSCQJ-HUBXZTHMSA-N. The full InChI is InChI=1S/C27H44O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h8-23,26-38H,2-7H2,1H3/t8-,9?,10?,11?,12?,13?,14?,15+,16?,17-,18+,19?,20+,21-,22+,23+,26+,27?/m0/s1.
What are the key properties of 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol?
2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol has a molecular weight of 624.63 g/mol, XLogP of -4.72, 6 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxycyclohexyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-4,5,7-triol is sourced from PubChem (CID 140689788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).