4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid

C23H26O3 — CID 69444648

IUPAC4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
SMILESCC1(O)CCC2(Cc3ccccc3)c3ccc(C(=O)O)cc3CCC2C1
InChIInChI=1S/C23H26O3/c1-22(26)11-12-23(14-16-5-3-2-4-6-16)19(15-22)9-7-17-13-18(21(24)25)8-10-20(17)23/h2-6,8,10,13,19,26H,7,9,11-12,14-15H2,1H3,(H,24,25)
InChIKeyVTWWCQACDBSATN-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.36
Rot. Bonds3

About 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid

4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid (PubChem CID 69444648) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
PubChem CID69444648
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
SMILESCC1(O)CCC2(Cc3ccccc3)c3ccc(C(=O)O)cc3CCC2C1
InChIInChI=1S/C23H26O3/c1-22(26)11-12-23(14-16-5-3-2-4-6-16)19(15-22)9-7-17-13-18(21(24)25)8-10-20(17)23/h2-6,8,10,13,19,26H,7,9,11-12,14-15H2,1H3,(H,24,25)
InChIKeyVTWWCQACDBSATN-UHFFFAOYSA-N
XLogP4.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid?
The IUPAC name of 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid (CID 69444648) is 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid.
What is the SMILES notation for 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid?
The canonical SMILES for 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid is CC1(O)CCC2(Cc3ccccc3)c3ccc(C(=O)O)cc3CCC2C1.
What is the InChIKey of 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid?
The InChIKey is VTWWCQACDBSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-22(26)11-12-23(14-16-5-3-2-4-6-16)19(15-22)9-7-17-13-18(21(24)25)8-10-20(17)23/h2-6,8,10,13,19,26H,7,9,11-12,14-15H2,1H3,(H,24,25).
What are the key properties of 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid?
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid is sourced from PubChem (CID 69444648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).