(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate

C14H16O12 — CID 70118338

IUPAC(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate
SMILESO=C(O)OC12CC3(OC(=O)O)CC(OC(=O)O)(C1)CC(OC(=O)O)(C2)C3
InChIInChI=1S/C14H16O12/c15-7(16)23-11-1-12(24-8(17)18)4-13(2-11,25-9(19)20)6-14(3-11,5-12)26-10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyAAADAERIEOPGIE-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.10
Rot. Bonds4

About (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate

(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate (PubChem CID 70118338) has the molecular formula C14H16O12 and a molecular weight of 376.27 g/mol. Its IUPAC name is (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate
PubChem CID70118338
Molecular FormulaC14H16O12
Molecular Weight376.27 g/mol
Exact Mass376.06
IUPAC Name(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate
SMILESO=C(O)OC12CC3(OC(=O)O)CC(OC(=O)O)(C1)CC(OC(=O)O)(C2)C3
InChIInChI=1S/C14H16O12/c15-7(16)23-11-1-12(24-8(17)18)4-13(2-11,25-9(19)20)6-14(3-11,5-12)26-10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyAAADAERIEOPGIE-UHFFFAOYSA-N
XLogP2.10
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4-carboxyoxy-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70662194
3,5,7-triacetyloxyadamantane-1-carboxylic acid
CID 22463612
(2,2-difluoro-1-methylcyclopropyl) hydrogen carbonate
CID 67900975
(1-aminocyclopropyl) hydrogen carbonate
CID 23070284
(1-hydroxycyclohexyl) hydrogen carbonate
CID 69015905
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70462342
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
[1-(chloromethyl)cyclopentyl] hydrogen carbonate
CID 121370298
[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl] carbamate
CID 170319567
(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
CID 131801179
carbonic acid;ruthenium
CID 87059075
carbonic acid;uranium
CID 173429610

Frequently Asked Questions

What is the IUPAC name of (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate?
The IUPAC name of (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate (CID 70118338) is (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate.
What is the SMILES notation for (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate?
The canonical SMILES for (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate is O=C(O)OC12CC3(OC(=O)O)CC(OC(=O)O)(C1)CC(OC(=O)O)(C2)C3.
What is the InChIKey of (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate?
The InChIKey is AAADAERIEOPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O12/c15-7(16)23-11-1-12(24-8(17)18)4-13(2-11,25-9(19)20)6-14(3-11,5-12)26-10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate?
(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate has a molecular weight of 376.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate is sourced from PubChem (CID 70118338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).