(3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C12H20O3 — CID 59146603

IUPAC(3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@H](O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C12H20O3/c1-7-5-11-10(6-12(14)15-11)9(7)4-3-8(2)13/h7-11,13H,3-6H2,1-2H3/t7-,8+,9+,10-,11+/m1/s1
InChIKeyBCYFCRDVJHMUGD-KJPMQGKISA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds3

About (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59146603) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59146603
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@H](O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C12H20O3/c1-7-5-11-10(6-12(14)15-11)9(7)4-3-8(2)13/h7-11,13H,3-6H2,1-2H3/t7-,8+,9+,10-,11+/m1/s1
InChIKeyBCYFCRDVJHMUGD-KJPMQGKISA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59146603) is (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[C@H](O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BCYFCRDVJHMUGD-KJPMQGKISA-N. The full InChI is InChI=1S/C12H20O3/c1-7-5-11-10(6-12(14)15-11)9(7)4-3-8(2)13/h7-11,13H,3-6H2,1-2H3/t7-,8+,9+,10-,11+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59146603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).