4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene

C19H12O — CID 58915735

IUPAC4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
SMILESc1ccc2cc3c4c(ccc3cc2c1)Cc1ccoc1-4
InChIInChI=1S/C19H12O/c1-2-4-13-11-17-14(9-12(13)3-1)5-6-15-10-16-7-8-20-19(16)18(15)17/h1-9,11H,10H2
InChIKeyKNCYKUOUIGUABA-UHFFFAOYSA-N
MW256.30 g/mol
LogP5.16
Rot. Bonds

About 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene

4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene (PubChem CID 58915735) has the molecular formula C19H12O and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
PubChem CID58915735
Molecular FormulaC19H12O
Molecular Weight256.30 g/mol
Exact Mass256.09
IUPAC Name4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
SMILESc1ccc2cc3c4c(ccc3cc2c1)Cc1ccoc1-4
InChIInChI=1S/C19H12O/c1-2-4-13-11-17-14(9-12(13)3-1)5-6-15-10-16-7-8-20-19(16)18(15)17/h1-9,11H,10H2
InChIKeyKNCYKUOUIGUABA-UHFFFAOYSA-N
XLogP5.16
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 159424706
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CID 12657600
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.022,27]triaconta-1(30),2,4,6(11),12,14,16,18,20,22,24,26,28-tridecaene
CID 20823197
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CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
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CID 141402821

Frequently Asked Questions

What is the IUPAC name of 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene?
The IUPAC name of 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene (CID 58915735) is 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene.
What is the SMILES notation for 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene?
The canonical SMILES for 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene is c1ccc2cc3c4c(ccc3cc2c1)Cc1ccoc1-4.
What is the InChIKey of 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene?
The InChIKey is KNCYKUOUIGUABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O/c1-2-4-13-11-17-14(9-12(13)3-1)5-6-15-10-16-7-8-20-19(16)18(15)17/h1-9,11H,10H2.
What are the key properties of 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene?
4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene has a molecular weight of 256.30 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene is sourced from PubChem (CID 58915735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).