(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H24O9 — CID 162921638

IUPAC(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12
InChIInChI=1S/C15H24O9/c1-6-4-8(17)15(21)2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)7(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15-/m1/s1
InChIKeySRLQVZGQSMKDDV-CGDMZOBWSA-N
MW348.35 g/mol
LogP-2.58
Rot. Bonds3

About (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162921638) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162921638
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12
InChIInChI=1S/C15H24O9/c1-6-4-8(17)15(21)2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)7(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15-/m1/s1
InChIKeySRLQVZGQSMKDDV-CGDMZOBWSA-N
XLogP-2.58
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 5-2.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 162931297
(1S,4aS,5R,6S,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,6,7-tetrol
CID 10667455
(2R,3S,4R,5R,6S)-2-[[(1S,4aR,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162852453
2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14414192
[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
CID 162894616
(2R,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163003813
(2R,3S,4R,5R,6S)-2-[[(1R,4aS,5S,7R,7aR)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154831965
[(1S,4aR,5S,7R,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-phenylprop-2-enoate
CID 162989219
[(1S,4aR,5R,7S,7aR)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate
CID 11972597
[4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3-phenylprop-2-enoate
CID 162944106
(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163098428
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,6R,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol
CID 162987713

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162921638) is (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SRLQVZGQSMKDDV-CGDMZOBWSA-N. The full InChI is InChI=1S/C15H24O9/c1-6-4-8(17)15(21)2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)7(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 348.35 g/mol, XLogP of -2.58, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162921638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).