[(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]-ethylcarbamic acid

C16H22N2O6S — CID 90010953

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]-ethylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(CC)C(=O)O)S[C@H]2O[C@H](C=O)[C@H]1OCC=C
InChIInChI=1S/C16H22N2O6S/c1-4-7-22-12-10(9-19)24-14-11(13(12)23-8-5-2)17-15(25-14)18(6-3)16(20)21/h4-5,9-14H,1-2,6-8H2,3H3,(H,20,21)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyWMSZQMWFQOPZEL-DHGKCCLASA-N
MW370.43 g/mol
LogP1.52
Rot. Bonds8

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]-ethylcarbamic 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]-ethylcarbamic acid (PubChem CID 90010953) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 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]-ethylcarbamic 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]-ethylcarbamic acid
PubChem CID90010953
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
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]-ethylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(CC)C(=O)O)S[C@H]2O[C@H](C=O)[C@H]1OCC=C
InChIInChI=1S/C16H22N2O6S/c1-4-7-22-12-10(9-19)24-14-11(13(12)23-8-5-2)17-15(25-14)18(6-3)16(20)21/h4-5,9-14H,1-2,6-8H2,3H3,(H,20,21)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyWMSZQMWFQOPZEL-DHGKCCLASA-N
XLogP1.52
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]-ethylcarbamic 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]-ethylcarbamic acid (CID 90010953) 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]-ethylcarbamic 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]-ethylcarbamic 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]-ethylcarbamic acid is C=CCO[C@@H]1[C@H]2N=C(N(CC)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]-ethylcarbamic acid?
The InChIKey is WMSZQMWFQOPZEL-DHGKCCLASA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-4-7-22-12-10(9-19)24-14-11(13(12)23-8-5-2)17-15(25-14)18(6-3)16(20)21/h4-5,9-14H,1-2,6-8H2,3H3,(H,20,21)/t10-,11-,12-,13-,14-/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]-ethylcarbamic 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]-ethylcarbamic acid has a molecular weight of 370.43 g/mol, XLogP of 1.52, 8 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]-ethylcarbamic acid is sourced from PubChem (CID 90010953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).