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

C19H31NO5S — CID 90397135

IUPAC1-[(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
SMILESCCC(=O)C(C)(C)C(O)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H31NO5S/c1-6-14(21)17(2,3)15(22)10-16(23)20-13-9-12-7-8-19(13,18(12,4)5)11-26(20,24)25/h12-13,15,22H,6-11H2,1-5H3/t12-,13-,15?,19-/m0/s1
InChIKeyNZGSUIAICNMDAV-KQEVFFEASA-N
MW385.53 g/mol
LogP2.11
Rot. Bonds5

About 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

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 (PubChem CID 90397135) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID90397135
Molecular FormulaC19H31NO5S
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name1-[(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
SMILESCCC(=O)C(C)(C)C(O)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H31NO5S/c1-6-14(21)17(2,3)15(22)10-16(23)20-13-9-12-7-8-19(13,18(12,4)5)11-26(20,24)25/h12-13,15,22H,6-11H2,1-5H3/t12-,13-,15?,19-/m0/s1
InChIKeyNZGSUIAICNMDAV-KQEVFFEASA-N
XLogP2.11
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390
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
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
(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione
CID 91460703
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
CID 15628396
(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
(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
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
(3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
CID 10576357
(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
(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
1-[(1R,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]pent-2-yn-1-one
CID 137434055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)C(C)(C)C(O)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of 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?
The InChIKey is NZGSUIAICNMDAV-KQEVFFEASA-N. The full InChI is InChI=1S/C19H31NO5S/c1-6-14(21)17(2,3)15(22)10-16(23)20-13-9-12-7-8-19(13,18(12,4)5)11-26(20,24)25/h12-13,15,22H,6-11H2,1-5H3/t12-,13-,15?,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 385.53 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90397135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).