(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one

C19H31NO4S — CID 135029785

IUPAC(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one
SMILESC=CC[C@@H](C)[C@H](O)[C@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H31NO4S/c1-6-7-12(2)16(21)13(3)17(22)20-15-10-14-8-9-19(15,18(14,4)5)11-25(20,23)24/h6,12-16,21H,1,7-11H2,2-5H3/t12-,13+,14?,15?,16+,19?/m1/s1
InChIKeyDRXFXYCMOSIICF-UJCJHJMASA-N
MW369.53 g/mol
LogP2.56
Rot. Bonds5

About (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one

(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one (PubChem CID 135029785) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one.

Molecular Properties

Compound Name(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one
PubChem CID135029785
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one
SMILESC=CC[C@@H](C)[C@H](O)[C@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H31NO4S/c1-6-7-12(2)16(21)13(3)17(22)20-15-10-14-8-9-19(15,18(14,4)5)11-25(20,23)24/h6,12-16,21H,1,7-11H2,2-5H3/t12-,13+,14?,15?,16+,19?/m1/s1
InChIKeyDRXFXYCMOSIICF-UJCJHJMASA-N
XLogP2.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one with MolForge

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Related Compounds

(2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one
CID 154029677
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
CID 134904169
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[methyl(prop-2-enyl)amino]pent-4-en-1-one
CID 102206528
(2S)-1-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enyloctan-1-one
CID 89190407
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-ethenyl-4-methylpent-3-en-1-one
CID 139263536
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2,6-dimethylheptan-1-one
CID 135055244
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
(3S)-4,4,4-trichloro-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 11047713
(2R,3R)-1-[(1R,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one;(2R,3R)-1-[(1R,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methoxy-2-methylhept-6-en-1-one;trifluoroborane;trimethyloxidanium;fluoride
CID 160537241
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 139077367

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one?
The IUPAC name of (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one (CID 135029785) is (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one.
What is the SMILES notation for (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one?
The canonical SMILES for (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one is C=CC[C@@H](C)[C@H](O)[C@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one?
The InChIKey is DRXFXYCMOSIICF-UJCJHJMASA-N. The full InChI is InChI=1S/C19H31NO4S/c1-6-7-12(2)16(21)13(3)17(22)20-15-10-14-8-9-19(15,18(14,4)5)11-25(20,23)24/h6,12-16,21H,1,7-11H2,2-5H3/t12-,13+,14?,15?,16+,19?/m1/s1.
What are the key properties of (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one?
(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one has a molecular weight of 369.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one is sourced from PubChem (CID 135029785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).