(3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C14H21NO5S — CID 98526161

IUPAC(3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCS(=O)(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C14H21NO5S/c1-2-3-7-21(18,19)8-6-15-13(16)11-9-4-5-10(20-9)12(11)14(15)17/h9-12H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyVOYRTJCIEXLCII-BJDJZHNGSA-N
MW315.39 g/mol
LogP0.36
Rot. Bonds6

About (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98526161) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98526161
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name(3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCS(=O)(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C14H21NO5S/c1-2-3-7-21(18,19)8-6-15-13(16)11-9-4-5-10(20-9)12(11)14(15)17/h9-12H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyVOYRTJCIEXLCII-BJDJZHNGSA-N
XLogP0.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium
CID 24776608
(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52946686
(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24988920
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
CID 131971495
(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98478504
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 102358371
(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98421926
(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24988922
N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride
CID 119570743

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98526161) is (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCCCS(=O)(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VOYRTJCIEXLCII-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-2-3-7-21(18,19)8-6-15-13(16)11-9-4-5-10(20-9)12(11)14(15)17/h9-12H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 315.39 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98526161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).