(5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one

C15H20O3 — CID 102163806

IUPAC(5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one
SMILESCC1(C)C=CC[C@]2(C)O[C@H]3COC(=O)C3=CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)12(14)6-5-10-11(18-15)9-17-13(10)16/h4-5,7,11-12H,6,8-9H2,1-3H3/t11-,12-,15-/m0/s1
InChIKeyGFHSNEDFLGXRBV-HUBLWGQQSA-N
MW248.32 g/mol
LogP2.62
Rot. Bonds

About (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one

(5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one (PubChem CID 102163806) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one.

Molecular Properties

Compound Name(5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one
PubChem CID102163806
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one
SMILESCC1(C)C=CC[C@]2(C)O[C@H]3COC(=O)C3=CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)12(14)6-5-10-11(18-15)9-17-13(10)16/h4-5,7,11-12H,6,8-9H2,1-3H3/t11-,12-,15-/m0/s1
InChIKeyGFHSNEDFLGXRBV-HUBLWGQQSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 134845796
[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate
CID 53345736
7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 73042663
(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one
CID 11231400
(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
CID 162873867
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496
4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
CID 155543080
4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid
CID 53345944
5-methyl-6-oxabicyclo[3.1.0]hex-2-ene
CID 154095196
(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
CID 162965524
[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162944359

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one?
The IUPAC name of (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one (CID 102163806) is (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one.
What is the SMILES notation for (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one?
The canonical SMILES for (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one is CC1(C)C=CC[C@]2(C)O[C@H]3COC(=O)C3=CC[C@@H]12.
What is the InChIKey of (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one?
The InChIKey is GFHSNEDFLGXRBV-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)12(14)6-5-10-11(18-15)9-17-13(10)16/h4-5,7,11-12H,6,8-9H2,1-3H3/t11-,12-,15-/m0/s1.
What are the key properties of (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one?
(5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one has a molecular weight of 248.32 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one is sourced from PubChem (CID 102163806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).