(1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid

C15H20O6 — CID 100552845

IUPAC(1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
SMILESCC1(C)C[C@@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@](O)(CO)[C@]23C1
InChIInChI=1S/C15H20O6/c1-13(2)4-8-3-9(11(17)18)10-5-21-12(19)15(20,7-16)14(8,10)6-13/h3,8,10,16,20H,4-7H2,1-2H3,(H,17,18)/t8-,10-,14+,15+/m0/s1
InChIKeyJKCIUIFXYRQALX-XTBZUSCZSA-N
MW296.32 g/mol
LogP0.33
Rot. Bonds2

About (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid

(1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid (PubChem CID 100552845) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
PubChem CID100552845
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
SMILESCC1(C)C[C@@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@](O)(CO)[C@]23C1
InChIInChI=1S/C15H20O6/c1-13(2)4-8-3-9(11(17)18)10-5-21-12(19)15(20,7-16)14(8,10)6-13/h3,8,10,16,20H,4-7H2,1-2H3,(H,17,18)/t8-,10-,14+,15+/m0/s1
InChIKeyJKCIUIFXYRQALX-XTBZUSCZSA-N
XLogP0.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,5R,8S)-2-hydroxy-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 38355546
(1S,4aR,6aR)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
CID 139589140
(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
CID 163045819
spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid
CID 14381790
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
(1R,5R)-1-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 15389012
(1R)-1-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 67594160
6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid
CID 163109790
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
CID 5317525
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
2-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]acetic acid
CID 103965500

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid?
The IUPAC name of (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid (CID 100552845) is (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid.
What is the SMILES notation for (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid?
The canonical SMILES for (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid is CC1(C)C[C@@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@](O)(CO)[C@]23C1.
What is the InChIKey of (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid?
The InChIKey is JKCIUIFXYRQALX-XTBZUSCZSA-N. The full InChI is InChI=1S/C15H20O6/c1-13(2)4-8-3-9(11(17)18)10-5-21-12(19)15(20,7-16)14(8,10)6-13/h3,8,10,16,20H,4-7H2,1-2H3,(H,17,18)/t8-,10-,14+,15+/m0/s1.
What are the key properties of (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid?
(1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid is sourced from PubChem (CID 100552845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).