(4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one

C16H20O3 — CID 102296341

IUPAC(4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one
SMILESO=C1OCCC[C@@]12CCC[C@]2(O)Cc1ccccc1
InChIInChI=1S/C16H20O3/c17-14-15(9-5-11-19-14)8-4-10-16(15,18)12-13-6-2-1-3-7-13/h1-3,6-7,18H,4-5,8-12H2/t15-,16-/m0/s1
InChIKeyHWDUJWVQIRMSJX-HOTGVXAUSA-N
MW260.33 g/mol
LogP2.47
Rot. Bonds2

About (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one

(4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one (PubChem CID 102296341) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one
PubChem CID102296341
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one
SMILESO=C1OCCC[C@@]12CCC[C@]2(O)Cc1ccccc1
InChIInChI=1S/C16H20O3/c17-14-15(9-5-11-19-14)8-4-10-16(15,18)12-13-6-2-1-3-7-13/h1-3,6-7,18H,4-5,8-12H2/t15-,16-/m0/s1
InChIKeyHWDUJWVQIRMSJX-HOTGVXAUSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
(3S)-3-benzyl-3-[(1S)-1-hydroxyethyl]oxolan-2-one
CID 101174342
trans-(1S,2S)-1-benzyl-2-(hydroxymethyl)-2-(3-hydroxypropyl)cyclopentan-1-ol
CID 101461012
2-benzyloxolane-2-carboxylic acid
CID 18467992
(2-benzyloxolan-2-yl)methanol
CID 126987678
4-benzyl-4-hydroxy-1H-isochromen-3-one
CID 11265285
3-benzyloxolan-3-ol
CID 63332039
4-benzyl-4-(chloromethyl)oxane
CID 66033304
2-benzyloxane-2-carboxylic acid
CID 12030266
3-benzyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928120
(2-benzyloxolan-2-yl)methanamine
CID 84772073
2-benzyl-1,4-oxazepan-2-ol
CID 91331323

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one?
The IUPAC name of (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one (CID 102296341) is (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one.
What is the SMILES notation for (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one?
The canonical SMILES for (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one is O=C1OCCC[C@@]12CCC[C@]2(O)Cc1ccccc1.
What is the InChIKey of (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one?
The InChIKey is HWDUJWVQIRMSJX-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H20O3/c17-14-15(9-5-11-19-14)8-4-10-16(15,18)12-13-6-2-1-3-7-13/h1-3,6-7,18H,4-5,8-12H2/t15-,16-/m0/s1.
What are the key properties of (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one?
(4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one has a molecular weight of 260.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzyl-4-hydroxy-7-oxaspiro[4.5]decan-6-one is sourced from PubChem (CID 102296341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).