(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C23H32ClNO4 — CID 110142940

IUPAC(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)c4cccc(Cl)c4)CC3)CO2)CC[C@@H]1O
InChIInChI=1S/C23H32ClNO4/c1-21(2)18(26)7-8-22(3,29-21)19-14-23(15-28-19)9-11-25(12-10-23)20(27)16-5-4-6-17(24)13-16/h4-6,13,18-19,26H,7-12,14-15H2,1-3H3/t18-,19+,22+/m0/s1
InChIKeyLJGGAJWQHSKLDS-NNMXDRDESA-N
MW421.97 g/mol
LogP4.06
Rot. Bonds2

About (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 110142940) has the molecular formula C23H32ClNO4 and a molecular weight of 421.97 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID110142940
Molecular FormulaC23H32ClNO4
Molecular Weight421.97 g/mol
Exact Mass421.20
IUPAC Name(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)c4cccc(Cl)c4)CC3)CO2)CC[C@@H]1O
InChIInChI=1S/C23H32ClNO4/c1-21(2)18(26)7-8-22(3,29-21)19-14-23(15-28-19)9-11-25(12-10-23)20(27)16-5-4-6-17(24)13-16/h4-6,13,18-19,26H,7-12,14-15H2,1-3H3/t18-,19+,22+/m0/s1
InChIKeyLJGGAJWQHSKLDS-NNMXDRDESA-N
XLogP4.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone with MolForge

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Related Compounds

[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 110143015
3-[2-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 110142985
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678719
(3-amino-4,4-dimethylpiperidin-1-yl)-(3-chlorophenyl)methanone
CID 115269961
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 110142919
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 131678653
(3-chlorophenyl)-[(3R)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97475712
(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrazin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol
CID 110142924
[3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131648091
[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 175655804
(3-chlorophenyl)-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methanone
CID 111456862

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 110142940) is (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)c4cccc(Cl)c4)CC3)CO2)CC[C@@H]1O.
What is the InChIKey of (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is LJGGAJWQHSKLDS-NNMXDRDESA-N. The full InChI is InChI=1S/C23H32ClNO4/c1-21(2)18(26)7-8-22(3,29-21)19-14-23(15-28-19)9-11-25(12-10-23)20(27)16-5-4-6-17(24)13-16/h4-6,13,18-19,26H,7-12,14-15H2,1-3H3/t18-,19+,22+/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 421.97 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 110142940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).