5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid

C15H20O7 — CID 23135733

IUPAC5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid
SMILESCOCOC(=O)C12CC3CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C15H20O7/c1-21-8-22-12(20)15-4-9-2-13(6-15,10(16)17)5-14(3-9,7-15)11(18)19/h9H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyYDWBFAIHMMLQHS-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.26
Rot. Bonds5

About 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid

5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid (PubChem CID 23135733) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid
PubChem CID23135733
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid
SMILESCOCOC(=O)C12CC3CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C15H20O7/c1-21-8-22-12(20)15-4-9-2-13(6-15,10(16)17)5-14(3-9,7-15)11(18)19/h9H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyYDWBFAIHMMLQHS-UHFFFAOYSA-N
XLogP1.26
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid
CID 175603285
3,7-dimethyltricyclo[3.3.1.03,7]nonane-1-carboxylic acid
CID 18593579
dimethyl 5-fluoroadamantane-1,3-dicarboxylate
CID 57406556
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
1-N,3-N,5-N-trimethyladamantane-1,3,5-tricarboxamide
CID 177137615
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
2-(2-amino-2-methoxycarbonylcyclopropyl)acetic acid;hydrochloride
CID 74893750
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid?
The IUPAC name of 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid (CID 23135733) is 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid?
The canonical SMILES for 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid is COCOC(=O)C12CC3CC(C(=O)O)(CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid?
The InChIKey is YDWBFAIHMMLQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-21-8-22-12(20)15-4-9-2-13(6-15,10(16)17)5-14(3-9,7-15)11(18)19/h9H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid?
5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 23135733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).