2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol

C20H30O8 — CID 162877496

IUPAC2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol
SMILESCOC1OC(OC2c3c(cc(C)c(CCO)c3C)C(O)C2C)C(O)C(O)C1O
InChIInChI=1S/C20H30O8/c1-8-7-12-13(9(2)11(8)5-6-21)18(10(3)14(12)22)27-20-17(25)15(23)16(24)19(26-4)28-20/h7,10,14-25H,5-6H2,1-4H3
InChIKeyTWOIXEOELURAPI-UHFFFAOYSA-N
MW398.45 g/mol
LogP-0.01
Rot. Bonds5

About 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol

2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol (PubChem CID 162877496) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol
PubChem CID162877496
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol
SMILESCOC1OC(OC2c3c(cc(C)c(CCO)c3C)C(O)C2C)C(O)C(O)C1O
InChIInChI=1S/C20H30O8/c1-8-7-12-13(9(2)11(8)5-6-21)18(10(3)14(12)22)27-20-17(25)15(23)16(24)19(26-4)28-20/h7,10,14-25H,5-6H2,1-4H3
InChIKeyTWOIXEOELURAPI-UHFFFAOYSA-N
XLogP-0.01
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol with MolForge

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556391
(2R,3R,4S,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylbenzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 46881659
(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360466
7-Hydroxy-10-ethoxydehydrodihydrobotrydial
CID 11265857
7,10-Dihydroxydehydrodihydrobotrydial
CID 11390996
7-Hydroxy-10-methoxydehydrodihydrobotrydial
CID 11459695
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]oxane-3,4,5-triol
CID 11823635
Wallichoside
CID 23260007
6-(2-Hydroxyethyl)-2,5,7-trimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one
CID 322489
2,3-dihydro-2-hydroxy-3-O-glucuronide-fluoranthene
CID 168354689
2,3-dihydro-3-hydroxy-2-O-glucuronide-fluoranthene
CID 168354696
2,3-di-O-glucuronide-fluoranthene
CID 168354701

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol (CID 162877496) is 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol is COC1OC(OC2c3c(cc(C)c(CCO)c3C)C(O)C2C)C(O)C(O)C1O.
What is the InChIKey of 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol?
The InChIKey is TWOIXEOELURAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-8-7-12-13(9(2)11(8)5-6-21)18(10(3)14(12)22)27-20-17(25)15(23)16(24)19(26-4)28-20/h7,10,14-25H,5-6H2,1-4H3.
What are the key properties of 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol?
2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol has a molecular weight of 398.45 g/mol, XLogP of -0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-yl]oxy]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 162877496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).