(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

C17H25NO5S — CID 99776740

IUPAC(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESCOc1cc(CN[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc(OC)c1
InChIInChI=1S/C17H25NO5S/c1-21-15-7-13(8-16(9-15)22-2)11-18-14-3-5-23-17(10-14)4-6-24(19,20)12-17/h7-9,14,18H,3-6,10-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyJHVUCMJIIQGMOJ-RHSMWYFYSA-N
MW355.46 g/mol
LogP1.53
Rot. Bonds5

About (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine

(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (PubChem CID 99776740) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
PubChem CID99776740
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine
SMILESCOc1cc(CN[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc(OC)c1
InChIInChI=1S/C17H25NO5S/c1-21-15-7-13(8-16(9-15)22-2)11-18-14-3-5-23-17(10-14)4-6-24(19,20)12-17/h7-9,14,18H,3-6,10-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyJHVUCMJIIQGMOJ-RHSMWYFYSA-N
XLogP1.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine (CID 99776740) is (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is COc1cc(CN[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc(OC)c1.
What is the InChIKey of (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
The InChIKey is JHVUCMJIIQGMOJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-21-15-7-13(8-16(9-15)22-2)11-18-14-3-5-23-17(10-14)4-6-24(19,20)12-17/h7-9,14,18H,3-6,10-12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine?
(5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine has a molecular weight of 355.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-N-[(3,5-dimethoxyphenyl)methyl]-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 99776740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).