(1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

C21H27NO4 — CID 59635922

IUPAC(1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESCc1cc(N2C(=O)[C@H]3[C@H]4[C@@H]2OCC[C@]42C[C@H](O)[C@@]3(C)O2)c(C)c(C)c1C
InChIInChI=1S/C21H27NO4/c1-10-8-14(13(4)12(3)11(10)2)22-18(24)16-17-19(22)25-7-6-21(17)9-15(23)20(16,5)26-21/h8,15-17,19,23H,6-7,9H2,1-5H3/t15-,16+,17-,19-,20+,21-/m0/s1
InChIKeyMBNGKBVVIQDTSD-LLGWXDCBSA-N
MW357.45 g/mol
LogP2.54
Rot. Bonds1

About (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

(1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (PubChem CID 59635922) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.

Molecular Properties

Compound Name(1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
PubChem CID59635922
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESCc1cc(N2C(=O)[C@H]3[C@H]4[C@@H]2OCC[C@]42C[C@H](O)[C@@]3(C)O2)c(C)c(C)c1C
InChIInChI=1S/C21H27NO4/c1-10-8-14(13(4)12(3)11(10)2)22-18(24)16-17-19(22)25-7-6-21(17)9-15(23)20(16,5)26-21/h8,15-17,19,23H,6-7,9H2,1-5H3/t15-,16+,17-,19-,20+,21-/m0/s1
InChIKeyMBNGKBVVIQDTSD-LLGWXDCBSA-N
XLogP2.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one with MolForge

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Related Compounds

(3aR,5R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59164815
(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59164816
4-[(1S,2R,4S,5R,8R)-2-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635834
4-[(1R,5S,8S,9S,10R,12S,13R)-9-methyl-7-oxo-4,11,14-trioxa-6-azapentacyclo[6.4.1.11,9.05,13.010,12]tetradecan-6-yl]-2-(trifluoromethyl)benzonitrile
CID 59635835
4-[(1R,2S,3R,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635836
methyl (1R,3S,4R,5R,8R,12S)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate
CID 59635837
4-[(1R,3S,4R,5R,8R,12S)-3-hydroxy-4,8-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635838
3-fluoro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635841
4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635849
methyl (1S,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-4-carboxylate
CID 59635852
4-((1R,2R,4R,5S,8S,12R)-2-hydroxy-2,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridec-7-yl)-2-(trifluoromethyl)benzonitrile
CID 59635854
methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate
CID 59635858

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The IUPAC name of (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (CID 59635922) is (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.
What is the SMILES notation for (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The canonical SMILES for (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is Cc1cc(N2C(=O)[C@H]3[C@H]4[C@@H]2OCC[C@]42C[C@H](O)[C@@]3(C)O2)c(C)c(C)c1C.
What is the InChIKey of (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The InChIKey is MBNGKBVVIQDTSD-LLGWXDCBSA-N. The full InChI is InChI=1S/C21H27NO4/c1-10-8-14(13(4)12(3)11(10)2)22-18(24)16-17-19(22)25-7-6-21(17)9-15(23)20(16,5)26-21/h8,15-17,19,23H,6-7,9H2,1-5H3/t15-,16+,17-,19-,20+,21-/m0/s1.
What are the key properties of (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
(1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one has a molecular weight of 357.45 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S,8S,12R)-3-hydroxy-4-methyl-7-(2,3,4,5-tetramethylphenyl)-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is sourced from PubChem (CID 59635922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).