(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one

C15H18N2O4S — CID 11088561

IUPAC(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
SMILESCCO[C@@H]1OC(=O)[C@]2([S@@](=O)c3ccc(C)cc3)N=N[C@@H](C)[C@H]12
InChIInChI=1S/C15H18N2O4S/c1-4-20-13-12-10(3)16-17-15(12,14(18)21-13)22(19)11-7-5-9(2)6-8-11/h5-8,10,12-13H,4H2,1-3H3/t10-,12+,13+,15-,22-/m0/s1
InChIKeyOVTYISXLBVYBFT-DHURAINYSA-N
MW322.39 g/mol
LogP2.19
Rot. Bonds4

About (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one

(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one (PubChem CID 11088561) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
PubChem CID11088561
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
SMILESCCO[C@@H]1OC(=O)[C@]2([S@@](=O)c3ccc(C)cc3)N=N[C@@H](C)[C@H]12
InChIInChI=1S/C15H18N2O4S/c1-4-20-13-12-10(3)16-17-15(12,14(18)21-13)22(19)11-7-5-9(2)6-8-11/h5-8,10,12-13H,4H2,1-3H3/t10-,12+,13+,15-,22-/m0/s1
InChIKeyOVTYISXLBVYBFT-DHURAINYSA-N
XLogP2.19
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 101376717
(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101375794
(1R,2S,5S,6R)-5-ethoxy-2-[(S)-(4-methylphenyl)sulfinyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11674720
(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione
CID 101415366
ethyl (1R,2R,7S,8S,9R)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
CID 25136596
(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
CID 42642944
(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one
CID 11558376
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
CID 3743203
(2R)-2-ethoxy-5-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-pyran
CID 10923482
ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 46939367

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
The IUPAC name of (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one (CID 11088561) is (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one.
What is the SMILES notation for (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
The canonical SMILES for (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one is CCO[C@@H]1OC(=O)[C@]2([S@@](=O)c3ccc(C)cc3)N=N[C@@H](C)[C@H]12.
What is the InChIKey of (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
The InChIKey is OVTYISXLBVYBFT-DHURAINYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-4-20-13-12-10(3)16-17-15(12,14(18)21-13)22(19)11-7-5-9(2)6-8-11/h5-8,10,12-13H,4H2,1-3H3/t10-,12+,13+,15-,22-/m0/s1.
What are the key properties of (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one?
(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one has a molecular weight of 322.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 11088561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).