(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C10H14O5 — CID 25026155

IUPAC(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H](O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-4-7(11)2-5-6(9(12)13)3-15-10(14)8(4)5/h3-5,7-8,10-11,14H,2H2,1H3,(H,12,13)/t4-,5+,7-,8+,10+/m0/s1
InChIKeyAFGLVJBHCHBOML-KHFPWOERSA-N
MW214.22 g/mol
LogP-0.06
Rot. Bonds1

About (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 25026155) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID25026155
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H](O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-4-7(11)2-5-6(9(12)13)3-15-10(14)8(4)5/h3-5,7-8,10-11,14H,2H2,1H3,(H,12,13)/t4-,5+,7-,8+,10+/m0/s1
InChIKeyAFGLVJBHCHBOML-KHFPWOERSA-N
XLogP-0.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid with MolForge

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Related Compounds

Loganic Acid
CID 89640
Loganetin
CID 10466307
Loganate
CID 5460138
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-carboxylic acid
CID 4430509
Floribundal
CID 10575614
Mussaenosidic acid
CID 21633105
7-Deoxyloganetin
CID 10262598
Caryoptosidic acid
CID 131751540
(1R,4aS,6S,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-carboxylic acid
CID 24978605
methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 46879345
methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 25026345
8-Epiloganic Acid
CID 158144

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 25026155) is (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is C[C@@H]1[C@H]2[C@H](O)OC=C(C(=O)O)[C@H]2C[C@@H]1O.
What is the InChIKey of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is AFGLVJBHCHBOML-KHFPWOERSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7(11)2-5-6(9(12)13)3-15-10(14)8(4)5/h3-5,7-8,10-11,14H,2H2,1H3,(H,12,13)/t4-,5+,7-,8+,10+/m0/s1.
What are the key properties of (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
(1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of -0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 25026155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).