(3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one

C9H13FO3 — CID 101176685

IUPAC(3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)[C@H](O)[C@@H]1F
InChIInChI=1S/C9H13FO3/c10-6-7(11)9(13-8(6)12)4-2-1-3-5-9/h6-7,11H,1-5H2/t6-,7+/m0/s1
InChIKeyUNSLHSOYYCPJCI-NKWVEPMBSA-N
MW188.20 g/mol
LogP0.95
Rot. Bonds

About (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one

(3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one (PubChem CID 101176685) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one
PubChem CID101176685
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name(3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)[C@H](O)[C@@H]1F
InChIInChI=1S/C9H13FO3/c10-6-7(11)9(13-8(6)12)4-2-1-3-5-9/h6-7,11H,1-5H2/t6-,7+/m0/s1
InChIKeyUNSLHSOYYCPJCI-NKWVEPMBSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 11030843
(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
CID 15379000
(3R,4S)-5,5-diethyl-3-fluoro-4-hydroxyoxolan-2-one
CID 131157576
(3R,4R)-5,5-diethyl-3-fluoro-4-hydroxyoxolan-2-one
CID 134861086
(3R,4S,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 12300179
4-(2-Cyclohexylethyl)-4-hydroxyoxolan-2-one
CID 10656177
5,5-Diethyl-3-fluoro-4-hydroxyoxolan-2-one
CID 130145456
5,5-Diethyl-4-hydroxyoxolan-2-one
CID 85676827
8-Hydroxy-5-oxaspiro[3.4]octan-6-one
CID 101848903
(4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 130831021
(4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 139265290

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one (CID 101176685) is (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one is O=C1OC2(CCCCC2)[C@H](O)[C@@H]1F.
What is the InChIKey of (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one?
The InChIKey is UNSLHSOYYCPJCI-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13FO3/c10-6-7(11)9(13-8(6)12)4-2-1-3-5-9/h6-7,11H,1-5H2/t6-,7+/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one?
(3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one has a molecular weight of 188.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-4-hydroxy-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 101176685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).