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

C13H20O3 — CID 10911195

IUPAC(3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@H](O)[C@@H]1CC(C)(C)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C13H20O3/c1-4-5-10(14)9-7-13(2,3)12-8(9)6-11(15)16-12/h4,8-10,12,14H,1,5-7H2,2-3H3/t8-,9-,10+,12-/m1/s1
InChIKeyODOHUGJQPNEQHX-MWGHHZFTSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds3

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

(3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 10911195) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID10911195
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@H](O)[C@@H]1CC(C)(C)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C13H20O3/c1-4-5-10(14)9-7-13(2,3)12-8(9)6-11(15)16-12/h4,8-10,12,14H,1,5-7H2,2-3H3/t8-,9-,10+,12-/m1/s1
InChIKeyODOHUGJQPNEQHX-MWGHHZFTSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
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-[(1S)-1-hydroxybut-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-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 10911195) is (3aR,4R,6aR)-4-[(1S)-1-hydroxybut-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-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C=CC[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-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is ODOHUGJQPNEQHX-MWGHHZFTSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-5-10(14)9-7-13(2,3)12-8(9)6-11(15)16-12/h4,8-10,12,14H,1,5-7H2,2-3H3/t8-,9-,10+,12-/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.90, 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-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 10911195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).