(1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one

C17H24O9 — CID 162952580

IUPAC(1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one
SMILESCOCC1=CO[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@@H]2C(C)=CC(=O)[C@H]12
InChIInChI=1S/C17H24O9/c1-7-3-9(19)12-8(5-23-2)6-24-16(11(7)12)26-17-15(22)14(21)13(20)10(4-18)25-17/h3,6,10-18,20-22H,4-5H2,1-2H3/t10?,11-,12+,13-,14?,15+,16+,17-/m1/s1
InChIKeySHQBCWIAMCDHGE-GRZOAHABSA-N
MW372.37 g/mol
LogP-1.55
Rot. Bonds5

About (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one

(1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one (PubChem CID 162952580) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one.

Molecular Properties

Compound Name(1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one
PubChem CID162952580
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name(1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one
SMILESCOCC1=CO[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@@H]2C(C)=CC(=O)[C@H]12
InChIInChI=1S/C17H24O9/c1-7-3-9(19)12-8(5-23-2)6-24-16(11(7)12)26-17-15(22)14(21)13(20)10(4-18)25-17/h3,6,10-18,20-22H,4-5H2,1-2H3/t10?,11-,12+,13-,14?,15+,16+,17-/m1/s1
InChIKeySHQBCWIAMCDHGE-GRZOAHABSA-N
XLogP-1.55
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one with MolForge

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Related Compounds

methyl 5,7-bis(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162982633
methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 138106590
[(4R,7S,8S,11S)-2-oxo-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 162975250
[(4R,7R,8S,11S)-2-oxo-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 125038693
(1S,5S)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 101424433
(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163098964
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one?
The IUPAC name of (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one (CID 162952580) is (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one.
What is the SMILES notation for (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one?
The canonical SMILES for (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one is COCC1=CO[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@@H]2C(C)=CC(=O)[C@H]12.
What is the InChIKey of (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one?
The InChIKey is SHQBCWIAMCDHGE-GRZOAHABSA-N. The full InChI is InChI=1S/C17H24O9/c1-7-3-9(19)12-8(5-23-2)6-24-16(11(7)12)26-17-15(22)14(21)13(20)10(4-18)25-17/h3,6,10-18,20-22H,4-5H2,1-2H3/t10?,11-,12+,13-,14?,15+,16+,17-/m1/s1.
What are the key properties of (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one?
(1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one has a molecular weight of 372.37 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one is sourced from PubChem (CID 162952580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).