4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one

C14H20O2 — CID 163532269

IUPAC4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one
SMILESO=C1C2C=CCCC2OCC2CCCCC12
InChIInChI=1S/C14H20O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3,7,10-13H,1-2,4-6,8-9H2
InChIKeyDTZBWLXORCIVEM-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.73
Rot. Bonds

About 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one

4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one (PubChem CID 163532269) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one
PubChem CID163532269
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one
SMILESO=C1C2C=CCCC2OCC2CCCCC12
InChIInChI=1S/C14H20O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3,7,10-13H,1-2,4-6,8-9H2
InChIKeyDTZBWLXORCIVEM-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one with MolForge

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Related Compounds

7-Epi-6,10-epoxybisabol-2-en-12-al
CID 91747465
7-Epi-6,10-epoxybisabol-3-en-12-al
CID 91747466
11-Epi-6,10-epoxybisabol-2-en-12-al
CID 91747472
11-Epi-6,10-epoxybisabol-3-en-12-al
CID 91747473
3-Oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 140617704
(1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
CID 11736467
6-Oxatricyclo[5.4.0.04,8]undec-10-en-2-one
CID 12779206
(1R,7S,9R)-10,13-dimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
CID 101221337
(1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
CID 101221338
3-Cyclohex-2-en-1-yloxan-4-one
CID 106468850
3-[(2Z)-cyclooct-2-en-1-yl]oxan-4-one
CID 133619924

Frequently Asked Questions

What is the IUPAC name of 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one (CID 163532269) is 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one is O=C1C2C=CCCC2OCC2CCCCC12.
What is the InChIKey of 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one?
The InChIKey is DTZBWLXORCIVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3,7,10-13H,1-2,4-6,8-9H2.
What are the key properties of 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one?
4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one has a molecular weight of 220.31 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 163532269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).