(4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one

C15H16O3 — CID 11107569

IUPAC(4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
SMILESCC1=COC=C[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3/t12-,15-/m0/s1
InChIKeyASHFJTARVFWHHX-WFASDCNBSA-N
MW244.29 g/mol
LogP3.22
Rot. Bonds

About (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one

(4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one (PubChem CID 11107569) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one.

Molecular Properties

Compound Name(4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
PubChem CID11107569
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
SMILESCC1=COC=C[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3/t12-,15-/m0/s1
InChIKeyASHFJTARVFWHHX-WFASDCNBSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
The IUPAC name of (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one (CID 11107569) is (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one.
What is the SMILES notation for (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
The canonical SMILES for (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one is CC1=COC=C[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
The InChIKey is ASHFJTARVFWHHX-WFASDCNBSA-N. The full InChI is InChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
(4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one has a molecular weight of 244.29 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one is sourced from PubChem (CID 11107569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).