(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane

C13H20NO3P — CID 159597852

IUPAC(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane
SMILESCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)C=C[C@]2(C)O1.P
InChIInChI=1S/C13H17NO3.H3P/c1-4-7-14-10(15)8-9(11(14)16)13(3)6-5-12(8,2)17-13;/h5-6,8-9H,4,7H2,1-3H3;1H3/t8-,9+,12-,13+;
InChIKeyMLBWFWZFCLDJJC-LCXBTDBJSA-N
MW269.28 g/mol
LogP1.17
Rot. Bonds2

About (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane

(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane (PubChem CID 159597852) has the molecular formula C13H20NO3P and a molecular weight of 269.28 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane
PubChem CID159597852
Molecular FormulaC13H20NO3P
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane
SMILESCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)C=C[C@]2(C)O1.P
InChIInChI=1S/C13H17NO3.H3P/c1-4-7-14-10(15)8-9(11(14)16)13(3)6-5-12(8,2)17-13;/h5-6,8-9H,4,7H2,1-3H3;1H3/t8-,9+,12-,13+;
InChIKeyMLBWFWZFCLDJJC-LCXBTDBJSA-N
XLogP1.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromohexyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 134247515
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721659
4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2863775
(3aS,4S,7S,7aS)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070659
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
[2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
CID 118461485
(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104691
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane?
The IUPAC name of (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane (CID 159597852) is (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane.
What is the SMILES notation for (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane?
The canonical SMILES for (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane is CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)C=C[C@]2(C)O1.P.
What is the InChIKey of (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane?
The InChIKey is MLBWFWZFCLDJJC-LCXBTDBJSA-N. The full InChI is InChI=1S/C13H17NO3.H3P/c1-4-7-14-10(15)8-9(11(14)16)13(3)6-5-12(8,2)17-13;/h5-6,8-9H,4,7H2,1-3H3;1H3/t8-,9+,12-,13+;.
What are the key properties of (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane?
(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane has a molecular weight of 269.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane is sourced from PubChem (CID 159597852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).