[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

C15H20N2O6S — CID 87686342

IUPAC[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H](C=O)[C@H]1OCC=C
InChIInChI=1S/C15H20N2O6S/c1-4-6-21-11-9(8-18)23-13-10(12(11)22-7-5-2)16-14(24-13)17(3)15(19)20/h4-5,8-13H,1-2,6-7H2,3H3,(H,19,20)/t9-,10-,11-,12-,13-/m1/s1
InChIKeyGPEPDDWGUAYOBW-SYLRKERUSA-N
MW356.40 g/mol
LogP1.13
Rot. Bonds7

About [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (PubChem CID 87686342) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID87686342
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H](C=O)[C@H]1OCC=C
InChIInChI=1S/C15H20N2O6S/c1-4-6-21-11-9(8-18)23-13-10(12(11)22-7-5-2)16-14(24-13)17(3)15(19)20/h4-5,8-13H,1-2,6-7H2,3H3,(H,19,20)/t9-,10-,11-,12-,13-/m1/s1
InChIKeyGPEPDDWGUAYOBW-SYLRKERUSA-N
XLogP1.13
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 87686342) is [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is C=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H](C=O)[C@H]1OCC=C.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The InChIKey is GPEPDDWGUAYOBW-SYLRKERUSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-4-6-21-11-9(8-18)23-13-10(12(11)22-7-5-2)16-14(24-13)17(3)15(19)20/h4-5,8-13H,1-2,6-7H2,3H3,(H,19,20)/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
[(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid has a molecular weight of 356.40 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-5-formyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87686342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).