(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one

C13H14O3 — CID 101442370

IUPAC(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one
SMILESO=C1C[C@@H]2COc3ccccc3C[C@H]2CO1
InChIInChI=1S/C13H14O3/c14-13-6-11-7-15-12-4-2-1-3-9(12)5-10(11)8-16-13/h1-4,10-11H,5-8H2/t10-,11+/m0/s1
InChIKeyRGWUNPREBRHIID-WDEREUQCSA-N
MW218.25 g/mol
LogP1.80
Rot. Bonds

About (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one

(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one (PubChem CID 101442370) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one.

Molecular Properties

Compound Name(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one
PubChem CID101442370
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one
SMILESO=C1C[C@@H]2COc3ccccc3C[C@H]2CO1
InChIInChI=1S/C13H14O3/c14-13-6-11-7-15-12-4-2-1-3-9(12)5-10(11)8-16-13/h1-4,10-11H,5-8H2/t10-,11+/m0/s1
InChIKeyRGWUNPREBRHIID-WDEREUQCSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one with MolForge

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Related Compounds

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CID 15689069
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CID 162072408
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
4-cyclopentyloxolan-2-one
CID 12664736
2-(3,4-dihydro-2H-chromen-3-yl)acetaldehyde
CID 142734505
N-fluoro-3,4-dihydro-2H-chromen-3-amine
CID 141437976
2-(3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 101032425
2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
CID 169308199
(Z)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]prop-2-enoic acid
CID 96893072
10-(3,4-dihydro-2H-chromen-3-yl)decanoic acid
CID 150575494
4-(dibenzylamino)oxolan-2-one
CID 70144747

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one?
The IUPAC name of (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one (CID 101442370) is (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one.
What is the SMILES notation for (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one?
The canonical SMILES for (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one is O=C1C[C@@H]2COc3ccccc3C[C@H]2CO1.
What is the InChIKey of (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one?
The InChIKey is RGWUNPREBRHIID-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14O3/c14-13-6-11-7-15-12-4-2-1-3-9(12)5-10(11)8-16-13/h1-4,10-11H,5-8H2/t10-,11+/m0/s1.
What are the key properties of (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one?
(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one has a molecular weight of 218.25 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one is sourced from PubChem (CID 101442370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).