(1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene

C17H14 — CID 154715457

IUPAC(1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene
SMILESC1=C[C@H]2C[C@H]1[C@@H]1c3c(ccc4ccccc34)[C@@H]12
InChIInChI=1S/C17H14/c1-2-4-13-10(3-1)7-8-14-15-11-5-6-12(9-11)16(15)17(13)14/h1-8,11-12,15-16H,9H2/t11-,12-,15-,16-/m0/s1
InChIKeyZXRYIJLAPDZKOQ-APYUEPQZSA-N
MW218.30 g/mol
LogP4.23
Rot. Bonds

About (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene

(1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene (PubChem CID 154715457) has the molecular formula C17H14 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene.

Molecular Properties

Compound Name(1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene
PubChem CID154715457
Molecular FormulaC17H14
Molecular Weight218.30 g/mol
Exact Mass218.11
IUPAC Name(1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene
SMILESC1=C[C@H]2C[C@H]1[C@@H]1c3c(ccc4ccccc34)[C@@H]12
InChIInChI=1S/C17H14/c1-2-4-13-10(3-1)7-8-14-15-11-5-6-12(9-11)16(15)17(13)14/h1-8,11-12,15-16H,9H2/t11-,12-,15-,16-/m0/s1
InChIKeyZXRYIJLAPDZKOQ-APYUEPQZSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene?
The IUPAC name of (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene (CID 154715457) is (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene.
What is the SMILES notation for (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene?
The canonical SMILES for (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene is C1=C[C@H]2C[C@H]1[C@@H]1c3c(ccc4ccccc34)[C@@H]12.
What is the InChIKey of (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene?
The InChIKey is ZXRYIJLAPDZKOQ-APYUEPQZSA-N. The full InChI is InChI=1S/C17H14/c1-2-4-13-10(3-1)7-8-14-15-11-5-6-12(9-11)16(15)17(13)14/h1-8,11-12,15-16H,9H2/t11-,12-,15-,16-/m0/s1.
What are the key properties of (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene?
(1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene has a molecular weight of 218.30 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene is sourced from PubChem (CID 154715457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).