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

C16H22N2O6S — CID 69084034

IUPAC[(3aR,5S,6S,7R,7aR)-5-acetyl-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(C)=O)[C@H]1OCC=C
InChIInChI=1S/C16H22N2O6S/c1-5-7-22-12-10-14(25-15(17-10)18(4)16(20)21)24-11(9(3)19)13(12)23-8-6-2/h5-6,10-14H,1-2,7-8H2,3-4H3,(H,20,21)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyQDUWSQFWVGWEBK-DHGKCCLASA-N
MW370.43 g/mol
LogP1.52
Rot. Bonds7

About [(3aR,5S,6S,7R,7aR)-5-acetyl-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-acetyl-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 69084034) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-5-acetyl-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-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID69084034
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[(3aR,5S,6S,7R,7aR)-5-acetyl-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(C)=O)[C@H]1OCC=C
InChIInChI=1S/C16H22N2O6S/c1-5-7-22-12-10-14(25-15(17-10)18(4)16(20)21)24-11(9(3)19)13(12)23-8-6-2/h5-6,10-14H,1-2,7-8H2,3-4H3,(H,20,21)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyQDUWSQFWVGWEBK-DHGKCCLASA-N
XLogP1.52
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,7R,7aR)-5-acetyl-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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-5-acetyl-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-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 69084034) is [(3aR,5S,6S,7R,7aR)-5-acetyl-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-acetyl-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-acetyl-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(C)=O)[C@H]1OCC=C.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-5-acetyl-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 QDUWSQFWVGWEBK-DHGKCCLASA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-5-7-22-12-10-14(25-15(17-10)18(4)16(20)21)24-11(9(3)19)13(12)23-8-6-2/h5-6,10-14H,1-2,7-8H2,3-4H3,(H,20,21)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-5-acetyl-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-acetyl-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 370.43 g/mol, XLogP of 1.52, 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-acetyl-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 69084034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).