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

C9H11NO5S — CID 98478504

IUPAC(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCS(=O)(=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C9H11NO5S/c1-16(13,14)10-8(11)6-4-2-3-5(15-4)7(6)9(10)12/h4-7H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1
InChIKeyCYUCLKPVYRQJID-AXMZGBSTSA-N
MW245.26 g/mol
LogP-0.89
Rot. Bonds1

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

(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98478504) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98478504
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCS(=O)(=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C9H11NO5S/c1-16(13,14)10-8(11)6-4-2-3-5(15-4)7(6)9(10)12/h4-7H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1
InChIKeyCYUCLKPVYRQJID-AXMZGBSTSA-N
XLogP-0.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98526161
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid
CID 98216197
(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24988922
(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 102358371
(4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52947951
(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 110191488
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide
CID 98532850
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98478504) is (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CS(=O)(=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CYUCLKPVYRQJID-AXMZGBSTSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-16(13,14)10-8(11)6-4-2-3-5(15-4)7(6)9(10)12/h4-7H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 245.26 g/mol, XLogP of -0.89, 1 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-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98478504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).