(3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one

C26H37NO5S — CID 71615178

IUPAC(3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one
SMILESC=C(COCc1ccc(OC)cc1)C[C@@H](C)CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C26H37NO5S/c1-18(12-19(2)15-32-16-20-6-8-22(31-5)9-7-20)13-24(28)27-23-14-21-10-11-26(23,25(21,3)4)17-33(27,29)30/h6-9,18,21,23H,2,10-17H2,1,3-5H3/t18-,21-,23-,26-/m1/s1
InChIKeyBUNBSIBMJOJMDR-JJNNOHKVSA-N
MW475.65 g/mol
LogP4.55
Rot. Bonds9

About (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one

(3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one (PubChem CID 71615178) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one.

Molecular Properties

Compound Name(3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one
PubChem CID71615178
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name(3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one
SMILESC=C(COCc1ccc(OC)cc1)C[C@@H](C)CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C26H37NO5S/c1-18(12-19(2)15-32-16-20-6-8-22(31-5)9-7-20)13-24(28)27-23-14-21-10-11-26(23,25(21,3)4)17-33(27,29)30/h6-9,18,21,23H,2,10-17H2,1,3-5H3/t18-,21-,23-,26-/m1/s1
InChIKeyBUNBSIBMJOJMDR-JJNNOHKVSA-N
XLogP4.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one with MolForge

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Related Compounds

1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 14545918
(3R)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylhexan-1-one
CID 99961952
(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone
CID 117070899
(2R)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 11144277
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
(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
CID 134920672
1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
CID 71148886
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-methoxyphenyl)methanone
CID 146144805
(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one
CID 10644869
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-4,4-dimethylheptane-1,5-dione
CID 90397135
(3R)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
CID 10528389

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one?
The IUPAC name of (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one (CID 71615178) is (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one.
What is the SMILES notation for (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one?
The canonical SMILES for (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one is C=C(COCc1ccc(OC)cc1)C[C@@H](C)CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one?
The InChIKey is BUNBSIBMJOJMDR-JJNNOHKVSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-18(12-19(2)15-32-16-20-6-8-22(31-5)9-7-20)13-24(28)27-23-14-21-10-11-26(23,25(21,3)4)17-33(27,29)30/h6-9,18,21,23H,2,10-17H2,1,3-5H3/t18-,21-,23-,26-/m1/s1.
What are the key properties of (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one?
(3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one has a molecular weight of 475.65 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-en-1-one is sourced from PubChem (CID 71615178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).