(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C19H17NO3 — CID 173091980

IUPAC(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCC12CC[C@H](O1)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12
InChIInChI=1S/C19H17NO3/c1-19-9-8-14(23-19)15-16(19)18(22)20(17(15)21)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14-16H,8-9H2,1H3/t14-,15-,16+,19?/m0/s1
InChIKeyRAHDMZQOEMGTLF-IZQGTLBWSA-N
MW307.35 g/mol
LogP2.90
Rot. Bonds1

About (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 173091980) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID173091980
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCC12CC[C@H](O1)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12
InChIInChI=1S/C19H17NO3/c1-19-9-8-14(23-19)15-16(19)18(22)20(17(15)21)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14-16H,8-9H2,1H3/t14-,15-,16+,19?/m0/s1
InChIKeyRAHDMZQOEMGTLF-IZQGTLBWSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 173091980) is (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is CC12CC[C@H](O1)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RAHDMZQOEMGTLF-IZQGTLBWSA-N. The full InChI is InChI=1S/C19H17NO3/c1-19-9-8-14(23-19)15-16(19)18(22)20(17(15)21)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14-16H,8-9H2,1H3/t14-,15-,16+,19?/m0/s1.
What are the key properties of (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 173091980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).