3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione

C14H14O3 — CID 10489622

IUPAC3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione
SMILESCC12CCCC1Oc1ccccc1C(=O)C2=O
InChIInChI=1S/C14H14O3/c1-14-8-4-7-11(14)17-10-6-3-2-5-9(10)12(15)13(14)16/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeySUYPNGSQWYNWFC-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.39
Rot. Bonds

About 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione

3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione (PubChem CID 10489622) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione.

Molecular Properties

Compound Name3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione
PubChem CID10489622
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione
SMILESCC12CCCC1Oc1ccccc1C(=O)C2=O
InChIInChI=1S/C14H14O3/c1-14-8-4-7-11(14)17-10-6-3-2-5-9(10)12(15)13(14)16/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeySUYPNGSQWYNWFC-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-cyclohexyl-3-(dimethylaminomethylidene)chromen-4-one
CID 22305560
(2R,3E)-2-cyclohexyl-3-(dimethylaminomethylidene)chromen-4-one
CID 902832
(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one
CID 102224583
(3Z)-2-cyclohexyl-3-(dimethylaminomethylidene)chromen-4-one
CID 6000992
methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate
CID 102113273
1-methyl-3,3a-dihydrofuro[3,4-b]chromen-9-one
CID 131844443
(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
CID 10726796
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624
N-methyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-amine
CID 15107536
1,2,2a,8a-tetrahydrocyclobuta[b]chromen-8-one
CID 86154026
ethane;2-methyl-2,3-dihydrochromen-4-one
CID 142100013
3,3-dimethoxy-4,4a-dihydropyrano[4,3-b]chromen-10-one
CID 10934262

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione?
The IUPAC name of 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione (CID 10489622) is 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione.
What is the SMILES notation for 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione?
The canonical SMILES for 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione is CC12CCCC1Oc1ccccc1C(=O)C2=O.
What is the InChIKey of 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione?
The InChIKey is SUYPNGSQWYNWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14-8-4-7-11(14)17-10-6-3-2-5-9(10)12(15)13(14)16/h2-3,5-6,11H,4,7-8H2,1H3.
What are the key properties of 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione?
3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione has a molecular weight of 230.26 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione is sourced from PubChem (CID 10489622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).