4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol

C23H23ClO2 — CID 85078637

IUPAC4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CCC1C(C#CCl)C(O)CCC21Cc1ccccc1
InChIInChI=1S/C23H23ClO2/c24-13-11-19-21-8-6-17-14-18(25)7-9-20(17)23(21,12-10-22(19)26)15-16-4-2-1-3-5-16/h1-5,7,9,14,19,21-22,25-26H,6,8,10,12,15H2
InChIKeyNTIQESMLXCAPAT-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.41
Rot. Bonds2

About 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol

4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol (PubChem CID 85078637) has the molecular formula C23H23ClO2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol.

Molecular Properties

Compound Name4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
PubChem CID85078637
Molecular FormulaC23H23ClO2
Molecular Weight366.89 g/mol
Exact Mass366.14
IUPAC Name4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CCC1C(C#CCl)C(O)CCC21Cc1ccccc1
InChIInChI=1S/C23H23ClO2/c24-13-11-19-21-8-6-17-14-18(25)7-9-20(17)23(21,12-10-22(19)26)15-16-4-2-1-3-5-16/h1-5,7,9,14,19,21-22,25-26H,6,8,10,12,15H2
InChIKeyNTIQESMLXCAPAT-UHFFFAOYSA-N
XLogP4.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
The IUPAC name of 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol (CID 85078637) is 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol.
What is the SMILES notation for 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
The canonical SMILES for 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol is Oc1ccc2c(c1)CCC1C(C#CCl)C(O)CCC21Cc1ccccc1.
What is the InChIKey of 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
The InChIKey is NTIQESMLXCAPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO2/c24-13-11-19-21-8-6-17-14-18(25)7-9-20(17)23(21,12-10-22(19)26)15-16-4-2-1-3-5-16/h1-5,7,9,14,19,21-22,25-26H,6,8,10,12,15H2.
What are the key properties of 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol has a molecular weight of 366.89 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol is sourced from PubChem (CID 85078637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).