(9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione

C11H14O3 — CID 11159860

IUPAC(9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione
SMILESC[C@]12CCC(=O)C=C1CCCC(=O)O2
InChIInChI=1S/C11H14O3/c1-11-6-5-9(12)7-8(11)3-2-4-10(13)14-11/h7H,2-6H2,1H3/t11-/m0/s1
InChIKeyRFVIWLLKHDGCIM-NSHDSACASA-N
MW194.23 g/mol
LogP1.76
Rot. Bonds

About (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione

(9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione (PubChem CID 11159860) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione.

Molecular Properties

Compound Name(9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione
PubChem CID11159860
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione
SMILESC[C@]12CCC(=O)C=C1CCCC(=O)O2
InChIInChI=1S/C11H14O3/c1-11-6-5-9(12)7-8(11)3-2-4-10(13)14-11/h7H,2-6H2,1H3/t11-/m0/s1
InChIKeyRFVIWLLKHDGCIM-NSHDSACASA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione?
The IUPAC name of (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione (CID 11159860) is (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione.
What is the SMILES notation for (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione?
The canonical SMILES for (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione is C[C@]12CCC(=O)C=C1CCCC(=O)O2.
What is the InChIKey of (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione?
The InChIKey is RFVIWLLKHDGCIM-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O3/c1-11-6-5-9(12)7-8(11)3-2-4-10(13)14-11/h7H,2-6H2,1H3/t11-/m0/s1.
What are the key properties of (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione?
(9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione has a molecular weight of 194.23 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-methyl-4,5,8,9-tetrahydro-3H-1-benzoxepine-2,7-dione is sourced from PubChem (CID 11159860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).