3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid

C21H28O5 — CID 122660852

IUPAC3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid
SMILESCOCc1cc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc(COC)c1O
InChIInChI=1S/C21H28O5/c1-25-10-15-4-17(5-16(11-26-2)18(15)22)20-6-13-3-14(7-20)9-21(8-13,12-20)19(23)24/h4-5,13-14,22H,3,6-12H2,1-2H3,(H,23,24)
InChIKeyDLXQTDDPZXHERT-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.61
Rot. Bonds6

About 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid

3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid (PubChem CID 122660852) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid
PubChem CID122660852
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid
SMILESCOCc1cc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc(COC)c1O
InChIInChI=1S/C21H28O5/c1-25-10-15-4-17(5-16(11-26-2)18(15)22)20-6-13-3-14(7-20)9-21(8-13,12-20)19(23)24/h4-5,13-14,22H,3,6-12H2,1-2H3,(H,23,24)
InChIKeyDLXQTDDPZXHERT-UHFFFAOYSA-N
XLogP3.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
CID 12021547
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
CID 2431648
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid
CID 86098572
azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
CID 158928866
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid (CID 122660852) is 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid is COCc1cc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc(COC)c1O.
What is the InChIKey of 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid?
The InChIKey is DLXQTDDPZXHERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-25-10-15-4-17(5-16(11-26-2)18(15)22)20-6-13-3-14(7-20)9-21(8-13,12-20)19(23)24/h4-5,13-14,22H,3,6-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid?
3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 122660852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).