6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid

C17H20O5 — CID 67911104

IUPAC6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
SMILESCOc1ccc2c(c1)C1(C(=O)O)CCCCC1CC2C(=O)O
InChIInChI=1S/C17H20O5/c1-22-11-5-6-12-13(15(18)19)8-10-4-2-3-7-17(10,16(20)21)14(12)9-11/h5-6,9-10,13H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyUAPNRNPVBSKWGL-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.78
Rot. Bonds3

About 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid

6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid (PubChem CID 67911104) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid.

Molecular Properties

Compound Name6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
PubChem CID67911104
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
SMILESCOc1ccc2c(c1)C1(C(=O)O)CCCCC1CC2C(=O)O
InChIInChI=1S/C17H20O5/c1-22-11-5-6-12-13(15(18)19)8-10-4-2-3-7-17(10,16(20)21)14(12)9-11/h5-6,9-10,13H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyUAPNRNPVBSKWGL-UHFFFAOYSA-N
XLogP2.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
The IUPAC name of 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid (CID 67911104) is 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid.
What is the SMILES notation for 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
The canonical SMILES for 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid is COc1ccc2c(c1)C1(C(=O)O)CCCCC1CC2C(=O)O.
What is the InChIKey of 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
The InChIKey is UAPNRNPVBSKWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-22-11-5-6-12-13(15(18)19)8-10-4-2-3-7-17(10,16(20)21)14(12)9-11/h5-6,9-10,13H,2-4,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid?
6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid is sourced from PubChem (CID 67911104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).