(2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid

C27H32O5 — CID 18639931

IUPAC(2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
SMILESCc1cc(CCCCCCOc2ccc3cc([C@H](C)C(=O)O)ccc3c2)c(C)c(O)c1O
InChIInChI=1S/C27H32O5/c1-17-14-20(18(2)26(29)25(17)28)8-6-4-5-7-13-32-24-12-11-22-15-21(19(3)27(30)31)9-10-23(22)16-24/h9-12,14-16,19,28-29H,4-8,13H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyPZWPLHWWQCVECP-IBGZPJMESA-N
MW436.55 g/mol
LogP6.24
Rot. Bonds10

About (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid

(2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid (PubChem CID 18639931) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
PubChem CID18639931
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name(2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
SMILESCc1cc(CCCCCCOc2ccc3cc([C@H](C)C(=O)O)ccc3c2)c(C)c(O)c1O
InChIInChI=1S/C27H32O5/c1-17-14-20(18(2)26(29)25(17)28)8-6-4-5-7-13-32-24-12-11-22-15-21(19(3)27(30)31)9-10-23(22)16-24/h9-12,14-16,19,28-29H,4-8,13H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyPZWPLHWWQCVECP-IBGZPJMESA-N
XLogP6.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
CID 70361251
(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid
CID 15086676
ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate
CID 15086674
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
CID 102017270
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid (CID 18639931) is (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid is Cc1cc(CCCCCCOc2ccc3cc([C@H](C)C(=O)O)ccc3c2)c(C)c(O)c1O.
What is the InChIKey of (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
The InChIKey is PZWPLHWWQCVECP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32O5/c1-17-14-20(18(2)26(29)25(17)28)8-6-4-5-7-13-32-24-12-11-22-15-21(19(3)27(30)31)9-10-23(22)16-24/h9-12,14-16,19,28-29H,4-8,13H2,1-3H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
(2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 436.55 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 18639931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).