(1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol

C21H20O — CID 102163420

IUPAC(1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol
SMILESC#C[C@@H](O)C1(C)CC2c3ccccc3C1(C)c1ccccc12
InChIInChI=1S/C21H20O/c1-4-19(22)20(2)13-16-14-9-5-7-11-17(14)21(20,3)18-12-8-6-10-15(16)18/h1,5-12,16,19,22H,13H2,2-3H3/t16?,19-,20?,21?/m1/s1
InChIKeyJJVWDCGBEWILRU-YZVUMYRFSA-N
MW288.39 g/mol
LogP3.84
Rot. Bonds1

About (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol

(1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol (PubChem CID 102163420) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol
PubChem CID102163420
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name(1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol
SMILESC#C[C@@H](O)C1(C)CC2c3ccccc3C1(C)c1ccccc12
InChIInChI=1S/C21H20O/c1-4-19(22)20(2)13-16-14-9-5-7-11-17(14)21(20,3)18-12-8-6-10-15(16)18/h1,5-12,16,19,22H,13H2,2-3H3/t16?,19-,20?,21?/m1/s1
InChIKeyJJVWDCGBEWILRU-YZVUMYRFSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol?
The IUPAC name of (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol (CID 102163420) is (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol.
What is the SMILES notation for (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol?
The canonical SMILES for (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol is C#C[C@@H](O)C1(C)CC2c3ccccc3C1(C)c1ccccc12.
What is the InChIKey of (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol?
The InChIKey is JJVWDCGBEWILRU-YZVUMYRFSA-N. The full InChI is InChI=1S/C21H20O/c1-4-19(22)20(2)13-16-14-9-5-7-11-17(14)21(20,3)18-12-8-6-10-15(16)18/h1,5-12,16,19,22H,13H2,2-3H3/t16?,19-,20?,21?/m1/s1.
What are the key properties of (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol?
(1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol has a molecular weight of 288.39 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol is sourced from PubChem (CID 102163420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).