1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one

C13H22O3 — CID 15441440

IUPAC1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
SMILESCCCCC(=O)[C@@H]1[C@H](OC)O[C@@H]2CCC[C@H]12
InChIInChI=1S/C13H22O3/c1-3-4-7-10(14)12-9-6-5-8-11(9)16-13(12)15-2/h9,11-13H,3-8H2,1-2H3/t9-,11+,12+,13+/m0/s1
InChIKeyMLXUNGRVVNVAQQ-WKSBVSIWSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds5

About 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one

1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one (PubChem CID 15441440) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
PubChem CID15441440
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
SMILESCCCCC(=O)[C@@H]1[C@H](OC)O[C@@H]2CCC[C@H]12
InChIInChI=1S/C13H22O3/c1-3-4-7-10(14)12-9-6-5-8-11(9)16-13(12)15-2/h9,11-13H,3-8H2,1-2H3/t9-,11+,12+,13+/m0/s1
InChIKeyMLXUNGRVVNVAQQ-WKSBVSIWSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

Neglectine A
CID 146683296
4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
CID 162947010
1-[(2R,3R,3aS,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 12061548
(5R,6S)-6-tert-butyl-3-methoxy-2-oxaspiro[4.4]nonan-9-one
CID 13990670
1-[(2S,3S,3aR,6aR)-2,3-dideuterio-2-(trideuteriomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]pentan-1-one
CID 10921893
1-[(2S,3S,3aR,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 10933124
(2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde
CID 10999202
(2R,3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 11041405
2-Methoxy-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4-one
CID 12564344
1-(2-Ethoxyoxolan-3-yl)pentane-1,4-dione
CID 13401245
9-tert-Butyl-3-methoxy-2-oxaspiro[4.4]nonan-6-one
CID 13990669
1-[(2R,3R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one
CID 15441425

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one?
The IUPAC name of 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one (CID 15441440) is 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one.
What is the SMILES notation for 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one?
The canonical SMILES for 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one is CCCCC(=O)[C@@H]1[C@H](OC)O[C@@H]2CCC[C@H]12.
What is the InChIKey of 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one?
The InChIKey is MLXUNGRVVNVAQQ-WKSBVSIWSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-7-10(14)12-9-6-5-8-11(9)16-13(12)15-2/h9,11-13H,3-8H2,1-2H3/t9-,11+,12+,13+/m0/s1.
What are the key properties of 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one?
1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]pentan-1-one is sourced from PubChem (CID 15441440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).