(5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one

C15H24O4 — CID 163112811

IUPAC(5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCC(=O)CC[C@@H]1[C@@H]([C@]2(CO)CCC(=O)O2)CC1(C)C
InChIInChI=1S/C15H24O4/c1-10(17)4-5-11-12(8-14(11,2)3)15(9-16)7-6-13(18)19-15/h11-12,16H,4-9H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyQVJHPTTVYPQBKO-TYNCELHUSA-N
MW268.35 g/mol
LogP2.09
Rot. Bonds5

About (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one

(5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one (PubChem CID 163112811) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one
PubChem CID163112811
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCC(=O)CC[C@@H]1[C@@H]([C@]2(CO)CCC(=O)O2)CC1(C)C
InChIInChI=1S/C15H24O4/c1-10(17)4-5-11-12(8-14(11,2)3)15(9-16)7-6-13(18)19-15/h11-12,16H,4-9H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyQVJHPTTVYPQBKO-TYNCELHUSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one (CID 163112811) is (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one is CC(=O)CC[C@@H]1[C@@H]([C@]2(CO)CCC(=O)O2)CC1(C)C.
What is the InChIKey of (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is QVJHPTTVYPQBKO-TYNCELHUSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(17)4-5-11-12(8-14(11,2)3)15(9-16)7-6-13(18)19-15/h11-12,16H,4-9H2,1-3H3/t11-,12+,15-/m1/s1.
What are the key properties of (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one?
(5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 268.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 163112811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).