1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one

C26H22O2 — CID 176884532

IUPAC1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc2oc3c4ccccc4ccc3c2c2ccccc12
InChIInChI=1S/C26H22O2/c1-2-3-4-13-23(27)22-16-24-25(20-12-8-7-11-19(20)22)21-15-14-17-9-5-6-10-18(17)26(21)28-24/h5-12,14-16H,2-4,13H2,1H3
InChIKeyNJLMHFIDMWWCPA-UHFFFAOYSA-N
MW366.46 g/mol
LogP7.66
Rot. Bonds5

About 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one

1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one (PubChem CID 176884532) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one.

Molecular Properties

Compound Name1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one
PubChem CID176884532
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc2oc3c4ccccc4ccc3c2c2ccccc12
InChIInChI=1S/C26H22O2/c1-2-3-4-13-23(27)22-16-24-25(20-12-8-7-11-19(20)22)21-15-14-17-9-5-6-10-18(17)26(21)28-24/h5-12,14-16H,2-4,13H2,1H3
InChIKeyNJLMHFIDMWWCPA-UHFFFAOYSA-N
XLogP7.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one?
The IUPAC name of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one (CID 176884532) is 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one.
What is the SMILES notation for 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one?
The canonical SMILES for 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one is CCCCCC(=O)c1cc2oc3c4ccccc4ccc3c2c2ccccc12.
What is the InChIKey of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one?
The InChIKey is NJLMHFIDMWWCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2/c1-2-3-4-13-23(27)22-16-24-25(20-12-8-7-11-19(20)22)21-15-14-17-9-5-6-10-18(17)26(21)28-24/h5-12,14-16H,2-4,13H2,1H3.
What are the key properties of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one?
1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one has a molecular weight of 366.46 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)hexan-1-one is sourced from PubChem (CID 176884532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).