6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one

C16H20O2 — CID 134973734

IUPAC6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one
SMILESCC1=CC(=O)CC2(C)C(C)=C3CCCCOC3=C12
InChIInChI=1S/C16H20O2/c1-10-8-12(17)9-16(3)11(2)13-6-4-5-7-18-15(13)14(10)16/h8H,4-7,9H2,1-3H3
InChIKeyNXVVTKOWUZJTDO-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.70
Rot. Bonds

About 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one

6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one (PubChem CID 134973734) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one.

Molecular Properties

Compound Name6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one
PubChem CID134973734
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one
SMILESCC1=CC(=O)CC2(C)C(C)=C3CCCCOC3=C12
InChIInChI=1S/C16H20O2/c1-10-8-12(17)9-16(3)11(2)13-6-4-5-7-18-15(13)14(10)16/h8H,4-7,9H2,1-3H3
InChIKeyNXVVTKOWUZJTDO-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one
CID 134855014
3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one
CID 134855042
4,4a,8-trimethyl-3,5-dihydro-2H-indeno[1,2-b]furan-6-one
CID 10998436
4,5a,9-trimethyl-3,6-dihydro-2H-benzo[g][1]benzofuran-5,7-dione
CID 11746865
3-(1-Butoxyvinyl)-5,5-dimethylcyclohex-2-enone
CID 34178725
5,5a,9-Trimethyl-3,4,5a,6-tetrahydroindeno[1,2-b]pyran-7(2H)-one
CID 71446239
2,3-diethyl-1-methoxy-3a,7-dimethyl-4H-inden-5-one
CID 85701964
6,6a,10-Trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one
CID 102146679
(3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one
CID 134855051
(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one
CID 134855066
5,6a,10-Trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione
CID 134972626
(3aR)-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-1-propan-2-yloxy-4H-inden-5-one
CID 134973471

Frequently Asked Questions

What is the IUPAC name of 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one?
The IUPAC name of 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one (CID 134973734) is 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one.
What is the SMILES notation for 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one?
The canonical SMILES for 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one is CC1=CC(=O)CC2(C)C(C)=C3CCCCOC3=C12.
What is the InChIKey of 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one?
The InChIKey is NXVVTKOWUZJTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-10-8-12(17)9-16(3)11(2)13-6-4-5-7-18-15(13)14(10)16/h8H,4-7,9H2,1-3H3.
What are the key properties of 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one?
6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one has a molecular weight of 244.33 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one is sourced from PubChem (CID 134973734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).