(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C17H26O9 — CID 162945222

IUPAC(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3C[C@H](O)[C@H](C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H26O9/c1-3-10-12(19)13(20)14(21)17(25-10)26-16-11-6(2)9(18)4-7(11)8(5-24-16)15(22)23/h5-7,9-14,16-21H,3-4H2,1-2H3,(H,22,23)/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
InChIKeyWMQIBEYREGDWOS-UOUCRYGSSA-N
MW374.39 g/mol
LogP-0.82
Rot. Bonds4

About (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 162945222) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID162945222
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3C[C@H](O)[C@H](C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H26O9/c1-3-10-12(19)13(20)14(21)17(25-10)26-16-11-6(2)9(18)4-7(11)8(5-24-16)15(22)23/h5-7,9-14,16-21H,3-4H2,1-2H3,(H,22,23)/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
InChIKeyWMQIBEYREGDWOS-UOUCRYGSSA-N
XLogP-0.82
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid with MolForge

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Related Compounds

(1S,4aS,6S,7R,7aR)-6-hydroxy-7-methyl-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 163193095
methyl (1S,4aS,6R,7S,7aR)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 124916903
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 154040752
methyl (1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 71676045
2-[(6-hydroxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163008869
(1S,4aS,7R,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 129416153
(1S,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 100929403
[4-methoxycarbonyl-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 85446569
(1R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 163094817
1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56776284
(1S,4aR,8R,8aS)-1-methyl-3-oxo-8-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 95225021
(1S,6S,7R)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 102067926

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 162945222) is (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is CC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3C[C@H](O)[C@H](C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is WMQIBEYREGDWOS-UOUCRYGSSA-N. The full InChI is InChI=1S/C17H26O9/c1-3-10-12(19)13(20)14(21)17(25-10)26-16-11-6(2)9(18)4-7(11)8(5-24-16)15(22)23/h5-7,9-14,16-21H,3-4H2,1-2H3,(H,22,23)/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1.
What are the key properties of (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of -0.82, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 162945222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).