(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one

C15H24O3 — CID 44512746

IUPAC(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCC(=O)CC[C@@H]1OC(=O)[C@@H]2[C@@H](C(C)C)CC[C@]12C
InChIInChI=1S/C15H24O3/c1-9(2)11-7-8-15(4)12(6-5-10(3)16)18-14(17)13(11)15/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChIKeyUKWYLUIBBUASGL-UKTARXLSSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds4

About (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one

(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 44512746) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID44512746
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCC(=O)CC[C@@H]1OC(=O)[C@@H]2[C@@H](C(C)C)CC[C@]12C
InChIInChI=1S/C15H24O3/c1-9(2)11-7-8-15(4)12(6-5-10(3)16)18-14(17)13(11)15/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChIKeyUKWYLUIBBUASGL-UKTARXLSSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 44512746) is (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one is CC(=O)CC[C@@H]1OC(=O)[C@@H]2[C@@H](C(C)C)CC[C@]12C.
What is the InChIKey of (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is UKWYLUIBBUASGL-UKTARXLSSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)11-7-8-15(4)12(6-5-10(3)16)18-14(17)13(11)15/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1.
What are the key properties of (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one?
(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 252.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 44512746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).