(1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid

C18H20O3 — CID 10016732

IUPAC(1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid
SMILESCC[C@H]1c2ccc3cc(O)ccc3c2CC[C@@]1(C)C(=O)O
InChIInChI=1S/C18H20O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h4-7,10,16,19H,3,8-9H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
InChIKeyHMYBVYBHZVQZNH-FUHWJXTLSA-N
MW284.36 g/mol
LogP4.08
Rot. Bonds2

About (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid

(1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid (PubChem CID 10016732) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid
PubChem CID10016732
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid
SMILESCC[C@H]1c2ccc3cc(O)ccc3c2CC[C@@]1(C)C(=O)O
InChIInChI=1S/C18H20O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h4-7,10,16,19H,3,8-9H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
InChIKeyHMYBVYBHZVQZNH-FUHWJXTLSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid?
The IUPAC name of (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid (CID 10016732) is (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid?
The canonical SMILES for (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid is CC[C@H]1c2ccc3cc(O)ccc3c2CC[C@@]1(C)C(=O)O.
What is the InChIKey of (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid?
The InChIKey is HMYBVYBHZVQZNH-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h4-7,10,16,19H,3,8-9H2,1-2H3,(H,20,21)/t16-,18+/m0/s1.
What are the key properties of (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid?
(1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 10016732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).