2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane

C19H17ClO — CID 21415560

IUPAC2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane
SMILESClc1ccc2c(c1)C1(CC3CO3)CCC2c2ccccc21
InChIInChI=1S/C19H17ClO/c20-12-5-6-16-14-7-8-19(18(16)9-12,10-13-11-21-13)17-4-2-1-3-15(14)17/h1-6,9,13-14H,7-8,10-11H2
InChIKeyZOMZKSWXCKHYDN-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.65
Rot. Bonds2

About 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane

2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane (PubChem CID 21415560) has the molecular formula C19H17ClO and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane
PubChem CID21415560
Molecular FormulaC19H17ClO
Molecular Weight296.80 g/mol
Exact Mass296.10
IUPAC Name2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane
SMILESClc1ccc2c(c1)C1(CC3CO3)CCC2c2ccccc21
InChIInChI=1S/C19H17ClO/c20-12-5-6-16-14-7-8-19(18(16)9-12,10-13-11-21-13)17-4-2-1-3-15(14)17/h1-6,9,13-14H,7-8,10-11H2
InChIKeyZOMZKSWXCKHYDN-UHFFFAOYSA-N
XLogP4.65
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane?
The IUPAC name of 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane (CID 21415560) is 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane.
What is the SMILES notation for 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane?
The canonical SMILES for 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane is Clc1ccc2c(c1)C1(CC3CO3)CCC2c2ccccc21.
What is the InChIKey of 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane?
The InChIKey is ZOMZKSWXCKHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO/c20-12-5-6-16-14-7-8-19(18(16)9-12,10-13-11-21-13)17-4-2-1-3-15(14)17/h1-6,9,13-14H,7-8,10-11H2.
What are the key properties of 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane?
2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane has a molecular weight of 296.80 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methyl]oxirane is sourced from PubChem (CID 21415560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).