(4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one

C21H31NO5S — CID 59644038

IUPAC(4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one
SMILESC/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CCSC(=O)N1)C2
InChIInChI=1S/C21H31NO5S/c1-14-5-3-4-6-15(2)11-19(23)26-17-12-16(8-7-14)27-21(25,13-17)18-9-10-28-20(24)22-18/h3,5,11,14,16-18,25H,4,6-10,12-13H2,1-2H3,(H,22,24)/b5-3-,15-11-/t14-,16-,17-,18+,21-/m1/s1
InChIKeyIPRNJWSUQREIHP-YAZBUJTOSA-N
MW409.55 g/mol
LogP3.69
Rot. Bonds1

About (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one

(4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one (PubChem CID 59644038) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one
PubChem CID59644038
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Name(4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one
SMILESC/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CCSC(=O)N1)C2
InChIInChI=1S/C21H31NO5S/c1-14-5-3-4-6-15(2)11-19(23)26-17-12-16(8-7-14)27-21(25,13-17)18-9-10-28-20(24)22-18/h3,5,11,14,16-18,25H,4,6-10,12-13H2,1-2H3,(H,22,24)/b5-3-,15-11-/t14-,16-,17-,18+,21-/m1/s1
InChIKeyIPRNJWSUQREIHP-YAZBUJTOSA-N
XLogP3.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one?
The IUPAC name of (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one (CID 59644038) is (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one.
What is the SMILES notation for (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one?
The canonical SMILES for (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one is C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CCSC(=O)N1)C2.
What is the InChIKey of (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one?
The InChIKey is IPRNJWSUQREIHP-YAZBUJTOSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-14-5-3-4-6-15(2)11-19(23)26-17-12-16(8-7-14)27-21(25,13-17)18-9-10-28-20(24)22-18/h3,5,11,14,16-18,25H,4,6-10,12-13H2,1-2H3,(H,22,24)/b5-3-,15-11-/t14-,16-,17-,18+,21-/m1/s1.
What are the key properties of (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one?
(4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one has a molecular weight of 409.55 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one is sourced from PubChem (CID 59644038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).