(1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol

C15H20N2O8S — CID 101237235

IUPAC(1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2[C@H]([C@@H](O)CO)N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]2O1
InChIInChI=1S/C15H20N2O8S/c1-15(2)24-12-7-16(13(11(19)8-18)14(12)25-15)26(22,23)10-5-3-9(4-6-10)17(20)21/h3-6,11-14,18-19H,7-8H2,1-2H3/t11-,12+,13-,14+/m0/s1
InChIKeyYNTCTNULOYQOAE-RFQIPJPRSA-N
MW388.40 g/mol
LogP-0.16
Rot. Bonds5

About (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol

(1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (PubChem CID 101237235) has the molecular formula C15H20N2O8S and a molecular weight of 388.40 g/mol. Its IUPAC name is (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
PubChem CID101237235
Molecular FormulaC15H20N2O8S
Molecular Weight388.40 g/mol
Exact Mass388.09
IUPAC Name(1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2[C@H]([C@@H](O)CO)N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]2O1
InChIInChI=1S/C15H20N2O8S/c1-15(2)24-12-7-16(13(11(19)8-18)14(12)25-15)26(22,23)10-5-3-9(4-6-10)17(20)21/h3-6,11-14,18-19H,7-8H2,1-2H3/t11-,12+,13-,14+/m0/s1
InChIKeyYNTCTNULOYQOAE-RFQIPJPRSA-N
XLogP-0.16
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol (CID 101237235) is (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is CC1(C)O[C@H]2[C@H]([C@@H](O)CO)N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
The InChIKey is YNTCTNULOYQOAE-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H20N2O8S/c1-15(2)24-12-7-16(13(11(19)8-18)14(12)25-15)26(22,23)10-5-3-9(4-6-10)17(20)21/h3-6,11-14,18-19H,7-8H2,1-2H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol?
(1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol has a molecular weight of 388.40 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-5-(4-nitrophenyl)sulfonyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 101237235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).