(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C11H18N2O4S — CID 69085536

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O4S/c1-4-5(14)9-8(16)7(15)6-10(17-9)18-11(12-6)13(2)3/h4-10,14-16H,1H2,2-3H3/t5-,6+,7+,8-,9+,10+/m0/s1
InChIKeyWLBXPYJRILVHSF-LZISRMJESA-N
MW274.34 g/mol
LogP-0.99
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69085536) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69085536
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O4S/c1-4-5(14)9-8(16)7(15)6-10(17-9)18-11(12-6)13(2)3/h4-10,14-16H,1H2,2-3H3/t5-,6+,7+,8-,9+,10+/m0/s1
InChIKeyWLBXPYJRILVHSF-LZISRMJESA-N
XLogP-0.99
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-[methyl(prop-2-enyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 60202405
(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57379575
(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69082242
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69083600
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69084139
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybutyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69082491
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69083654
(3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyprop-2-enyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69083993
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69084144
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxypentyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085870
(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085886
(3aR,5R,6S,7R,7aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331716

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69085536) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=C[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is WLBXPYJRILVHSF-LZISRMJESA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-4-5(14)9-8(16)7(15)6-10(17-9)18-11(12-6)13(2)3/h4-10,14-16H,1H2,2-3H3/t5-,6+,7+,8-,9+,10+/m0/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 274.34 g/mol, XLogP of -0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyprop-2-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69085536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).