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

C15H24O11 — CID 162909842

IUPAC(1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol
SMILESOC[C@@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H24O11/c16-3-6-9(19)10(20)11(21)14(25-6)26-13-7-5(1-2-24-13)8(18)12(22)15(7,23)4-17/h1-2,5-14,16-23H,3-4H2/t5-,6+,7-,8+,9+,10+,11+,12+,13+,14+,15-/m1/s1
InChIKeyKZZZOJWMRBMLKD-DIFFEOOUSA-N
MW380.35 g/mol
LogP-4.64
Rot. Bonds4

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

(1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol (PubChem CID 162909842) has the molecular formula C15H24O11 and a molecular weight of 380.35 g/mol. Its IUPAC name is (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol.

Molecular Properties

Compound Name(1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol
PubChem CID162909842
Molecular FormulaC15H24O11
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name(1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol
SMILESOC[C@@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H24O11/c16-3-6-9(19)10(20)11(21)14(25-6)26-13-7-5(1-2-24-13)8(18)12(22)15(7,23)4-17/h1-2,5-14,16-23H,3-4H2/t5-,6+,7-,8+,9+,10+,11+,12+,13+,14+,15-/m1/s1
InChIKeyKZZZOJWMRBMLKD-DIFFEOOUSA-N
XLogP-4.64
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500380.35
LogP ≤ 5-4.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[(1S,5S,6R,7S)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate
CID 102085421
(2R,3S,4R,5R,6S)-2-[[(1S,2S,4S,5R,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124833177
(3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24721256
2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24728702
(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-2,5-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88590582
[(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
CID 162982940
(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
(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
[(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 162977835
[(1S,4aS,5S,6R,7R,7aR)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163012895
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol?
The IUPAC name of (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol (CID 162909842) is (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol.
What is the SMILES notation for (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol?
The canonical SMILES for (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol is OC[C@@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol?
The InChIKey is KZZZOJWMRBMLKD-DIFFEOOUSA-N. The full InChI is InChI=1S/C15H24O11/c16-3-6-9(19)10(20)11(21)14(25-6)26-13-7-5(1-2-24-13)8(18)12(22)15(7,23)4-17/h1-2,5-14,16-23H,3-4H2/t5-,6+,7-,8+,9+,10+,11+,12+,13+,14+,15-/m1/s1.
What are the key properties of (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol?
(1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol has a molecular weight of 380.35 g/mol, XLogP of -4.64, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol is sourced from PubChem (CID 162909842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).