(1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide

C14H19NO5S — CID 141324871

IUPAC(1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc2c(c1)[C@H]1O[C@H]1C(C)(C)O2
InChIInChI=1S/C14H19NO5S/c1-14(2)13-12(19-13)10-8-9(4-5-11(10)20-14)21(17,18)15(3)6-7-16/h4-5,8,12-13,16H,6-7H2,1-3H3/t12-,13-/m1/s1
InChIKeyVHAXVTPUVBYZSI-CHWSQXEVSA-N
MW313.38 g/mol
LogP0.91
Rot. Bonds4

About (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide

(1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide (PubChem CID 141324871) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide.

Molecular Properties

Compound Name(1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide
PubChem CID141324871
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc2c(c1)[C@H]1O[C@H]1C(C)(C)O2
InChIInChI=1S/C14H19NO5S/c1-14(2)13-12(19-13)10-8-9(4-5-11(10)20-14)21(17,18)15(3)6-7-16/h4-5,8,12-13,16H,6-7H2,1-3H3/t12-,13-/m1/s1
InChIKeyVHAXVTPUVBYZSI-CHWSQXEVSA-N
XLogP0.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide 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 (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide?
The IUPAC name of (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide (CID 141324871) is (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide.
What is the SMILES notation for (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide?
The canonical SMILES for (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide is CN(CCO)S(=O)(=O)c1ccc2c(c1)[C@H]1O[C@H]1C(C)(C)O2.
What is the InChIKey of (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide?
The InChIKey is VHAXVTPUVBYZSI-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2)13-12(19-13)10-8-9(4-5-11(10)20-14)21(17,18)15(3)6-7-16/h4-5,8,12-13,16H,6-7H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide?
(1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bR)-N-(2-hydroxyethyl)-N,2,2-trimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-sulfonamide is sourced from PubChem (CID 141324871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).