tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate

C17H20O10 — CID 54688699

IUPACtetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2C[C@@H]1[C@H](C(=O)OC)C(O)=C2C(=O)OC
InChIInChI=1S/C17H20O10/c1-24-14(20)8-6-5-7(10(12(8)18)16(22)26-3)11(17(23)27-4)13(19)9(6)15(21)25-2/h6-8,11,18-19H,5H2,1-4H3/t6-,7+,8+,11+/m1/s1
InChIKeyPOUJXYTVMNZVIK-GLLZPBPUSA-N
MW384.34 g/mol
LogP0.18
Rot. Bonds4

About tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate

tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate (PubChem CID 54688699) has the molecular formula C17H20O10 and a molecular weight of 384.34 g/mol. Its IUPAC name is tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
PubChem CID54688699
Molecular FormulaC17H20O10
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Nametetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2C[C@@H]1[C@H](C(=O)OC)C(O)=C2C(=O)OC
InChIInChI=1S/C17H20O10/c1-24-14(20)8-6-5-7(10(12(8)18)16(22)26-3)11(17(23)27-4)13(19)9(6)15(21)25-2/h6-8,11,18-19H,5H2,1-4H3/t6-,7+,8+,11+/m1/s1
InChIKeyPOUJXYTVMNZVIK-GLLZPBPUSA-N
XLogP0.18
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate?
The IUPAC name of tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate (CID 54688699) is tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate is COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2C[C@@H]1[C@H](C(=O)OC)C(O)=C2C(=O)OC.
What is the InChIKey of tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate?
The InChIKey is POUJXYTVMNZVIK-GLLZPBPUSA-N. The full InChI is InChI=1S/C17H20O10/c1-24-14(20)8-6-5-7(10(12(8)18)16(22)26-3)11(17(23)27-4)13(19)9(6)15(21)25-2/h6-8,11,18-19H,5H2,1-4H3/t6-,7+,8+,11+/m1/s1.
What are the key properties of tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate?
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate has a molecular weight of 384.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate is sourced from PubChem (CID 54688699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).