(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate

C14H18O12 — CID 89439908

IUPAC(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
SMILESO=C(O)OC1CCC(OC(=O)O)C2C(OC(=O)O)CCC(OC(=O)O)C12
InChIInChI=1S/C14H18O12/c15-11(16)23-5-1-2-6(24-12(17)18)10-8(26-14(21)22)4-3-7(9(5)10)25-13(19)20/h5-10H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyVMTKTOIOBITPFI-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.06
Rot. Bonds4

About (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate

(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate (PubChem CID 89439908) has the molecular formula C14H18O12 and a molecular weight of 378.29 g/mol. Its IUPAC name is (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
PubChem CID89439908
Molecular FormulaC14H18O12
Molecular Weight378.29 g/mol
Exact Mass378.08
IUPAC Name(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
SMILESO=C(O)OC1CCC(OC(=O)O)C2C(OC(=O)O)CCC(OC(=O)O)C12
InChIInChI=1S/C14H18O12/c15-11(16)23-5-1-2-6(24-12(17)18)10-8(26-14(21)22)4-3-7(9(5)10)25-13(19)20/h5-10H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyVMTKTOIOBITPFI-UHFFFAOYSA-N
XLogP2.06
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate?
The IUPAC name of (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate (CID 89439908) is (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate.
What is the SMILES notation for (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate?
The canonical SMILES for (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate is O=C(O)OC1CCC(OC(=O)O)C2C(OC(=O)O)CCC(OC(=O)O)C12.
What is the InChIKey of (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate?
The InChIKey is VMTKTOIOBITPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O12/c15-11(16)23-5-1-2-6(24-12(17)18)10-8(26-14(21)22)4-3-7(9(5)10)25-13(19)20/h5-10H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate?
(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate has a molecular weight of 378.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate is sourced from PubChem (CID 89439908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).