(3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole

C19H30NO6PS — CID 11293362

IUPAC(3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole
SMILESCCOP(=O)(OCC)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1COC2(C)C
InChIInChI=1S/C19H30NO6PS/c1-6-25-27(21,26-7-2)19-14-20(12-16(19)13-24-18(19,4)5)28(22,23)17-10-8-15(3)9-11-17/h8-11,16H,6-7,12-14H2,1-5H3/t16-,19+/m1/s1
InChIKeyDYZHAGJREVYRPU-APWZRJJASA-N
MW431.49 g/mol
LogP3.43
Rot. Bonds7

About (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole

(3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole (PubChem CID 11293362) has the molecular formula C19H30NO6PS and a molecular weight of 431.49 g/mol. Its IUPAC name is (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole
PubChem CID11293362
Molecular FormulaC19H30NO6PS
Molecular Weight431.49 g/mol
Exact Mass431.15
IUPAC Name(3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole
SMILESCCOP(=O)(OCC)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1COC2(C)C
InChIInChI=1S/C19H30NO6PS/c1-6-25-27(21,26-7-2)19-14-20(12-16(19)13-24-18(19,4)5)28(22,23)17-10-8-15(3)9-11-17/h8-11,16H,6-7,12-14H2,1-5H3/t16-,19+/m1/s1
InChIKeyDYZHAGJREVYRPU-APWZRJJASA-N
XLogP3.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 22889149
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine
CID 71816681
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
N-[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butanamide
CID 102579149

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole (CID 11293362) is (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole is CCOP(=O)(OCC)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1COC2(C)C.
What is the InChIKey of (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole?
The InChIKey is DYZHAGJREVYRPU-APWZRJJASA-N. The full InChI is InChI=1S/C19H30NO6PS/c1-6-25-27(21,26-7-2)19-14-20(12-16(19)13-24-18(19,4)5)28(22,23)17-10-8-15(3)9-11-17/h8-11,16H,6-7,12-14H2,1-5H3/t16-,19+/m1/s1.
What are the key properties of (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole?
(3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole has a molecular weight of 431.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 11293362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).