(3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C14H22O3 — CID 10944484

IUPAC(3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=C[C@@H](C)[C@@H](O)[C@@H]1CC(C)(C)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C14H22O3/c1-5-8(2)12(16)10-7-14(3,4)13-9(10)6-11(15)17-13/h5,8-10,12-13,16H,1,6-7H2,2-4H3/t8-,9-,10-,12-,13-/m1/s1
InChIKeyZYRYICAOCIPZJI-AIPRNEOBSA-N
MW238.33 g/mol
LogP2.15
Rot. Bonds3

About (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 10944484) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID10944484
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=C[C@@H](C)[C@@H](O)[C@@H]1CC(C)(C)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C14H22O3/c1-5-8(2)12(16)10-7-14(3,4)13-9(10)6-11(15)17-13/h5,8-10,12-13,16H,1,6-7H2,2-4H3/t8-,9-,10-,12-,13-/m1/s1
InChIKeyZYRYICAOCIPZJI-AIPRNEOBSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 11105986
(1'S,3'R,3aR,5R,6aR)-1'-(hydroxymethyl)-1',3'-dimethyl-3-methylidenespiro[3a,4,6,6a-tetrahydrocyclopenta[b]furan-5,2'-cyclopentane]-2-one
CID 162939485
methyl (1R,2S,3R,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 131177950
(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57034590
(2R,3aR,4S,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57085845
methyl (3aR,4S,5S,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525399
methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525402
(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70526715
(3aR,4S,5R,6aR)-4-[1-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558176
(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxy-4-methyloct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70592704
methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate
CID 14482482
(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 14482484

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 10944484) is (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C=C[C@@H](C)[C@@H](O)[C@@H]1CC(C)(C)[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is ZYRYICAOCIPZJI-AIPRNEOBSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-8(2)12(16)10-7-14(3,4)13-9(10)6-11(15)17-13/h5,8-10,12-13,16H,1,6-7H2,2-4H3/t8-,9-,10-,12-,13-/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 10944484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).