2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H30O9 — CID 162867556

IUPAC2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC1OCC2C(CC(O)C2(C)OC2OC(CO)C(O)C(O)C2O)C1C
InChIInChI=1S/C17H30O9/c1-7-8-4-11(19)17(2,9(8)6-24-15(7)23-3)26-16-14(22)13(21)12(20)10(5-18)25-16/h7-16,18-22H,4-6H2,1-3H3
InChIKeyNRWUTPXRYNUSMI-UHFFFAOYSA-N
MW378.42 g/mol
LogP-1.80
Rot. Bonds4

About 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162867556) has the molecular formula C17H30O9 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162867556
Molecular FormulaC17H30O9
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC1OCC2C(CC(O)C2(C)OC2OC(CO)C(O)C(O)C2O)C1C
InChIInChI=1S/C17H30O9/c1-7-8-4-11(19)17(2,9(8)6-24-15(7)23-3)26-16-14(22)13(21)12(20)10(5-18)25-16/h7-16,18-22H,4-6H2,1-3H3
InChIKeyNRWUTPXRYNUSMI-UHFFFAOYSA-N
XLogP-1.80
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162867556) is 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COC1OCC2C(CC(O)C2(C)OC2OC(CO)C(O)C(O)C2O)C1C.
What is the InChIKey of 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NRWUTPXRYNUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O9/c1-7-8-4-11(19)17(2,9(8)6-24-15(7)23-3)26-16-14(22)13(21)12(20)10(5-18)25-16/h7-16,18-22H,4-6H2,1-3H3.
What are the key properties of 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 378.42 g/mol, XLogP of -1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162867556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).