methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate

C18H16O4 — CID 171865077

IUPACmethyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
SMILESCOC(=O)C(O)C(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H16O4/c1-22-18(21)17(20)16(19)15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10,16-17,19-20H,1H3
InChIKeyVXQYRVUAVKUBOM-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.56
Rot. Bonds3

About methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate

methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate (PubChem CID 171865077) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
PubChem CID171865077
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
SMILESCOC(=O)C(O)C(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H16O4/c1-22-18(21)17(20)16(19)15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10,16-17,19-20H,1H3
InChIKeyVXQYRVUAVKUBOM-UHFFFAOYSA-N
XLogP2.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
CID 171864822
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
CID 171856946
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
9-(1-methoxyethyl)phenanthrene
CID 59800346
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
(1S,2R)-1-amino-3-methyl-1-phenanthren-9-ylpentan-2-ol
CID 171270480
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate (CID 171865077) is methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate is COC(=O)C(O)C(O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate?
The InChIKey is VXQYRVUAVKUBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-22-18(21)17(20)16(19)15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10,16-17,19-20H,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate?
methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate has a molecular weight of 296.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate is sourced from PubChem (CID 171865077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).