3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid

C18H20O4 — CID 6432060

IUPAC3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid
SMILESCC1(O)CCc2c(ccc3cc(O)ccc23)C1CCC(=O)O
InChIInChI=1S/C18H20O4/c1-18(22)9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21/h2-5,10,16,19,22H,6-9H2,1H3,(H,20,21)
InChIKeySEMJUDNMZYNLDQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.19
Rot. Bonds3

About 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid

3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid (PubChem CID 6432060) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid
PubChem CID6432060
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid
SMILESCC1(O)CCc2c(ccc3cc(O)ccc23)C1CCC(=O)O
InChIInChI=1S/C18H20O4/c1-18(22)9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21/h2-5,10,16,19,22H,6-9H2,1H3,(H,20,21)
InChIKeySEMJUDNMZYNLDQ-UHFFFAOYSA-N
XLogP3.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid?
The IUPAC name of 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid (CID 6432060) is 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid?
The canonical SMILES for 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid is CC1(O)CCc2c(ccc3cc(O)ccc23)C1CCC(=O)O.
What is the InChIKey of 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid?
The InChIKey is SEMJUDNMZYNLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-18(22)9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21/h2-5,10,16,19,22H,6-9H2,1H3,(H,20,21).
What are the key properties of 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid?
3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid is sourced from PubChem (CID 6432060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).