tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

C17H22O10 — CID 54681656

IUPACtetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)CC[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C17H22O10/c1-24-13(19)8-6-5-7-9(14(20)25-2)12(18)11(16(22)27-4)17(8,23)10(7)15(21)26-3/h7-8,10-11,18,23H,5-6H2,1-4H3/t7-,8+,10+,11?,17+/m0/s1
InChIKeyFTIXWUBFTAXERU-XQTSONMXSA-N
MW386.35 g/mol
LogP-0.51
Rot. Bonds4

About tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (PubChem CID 54681656) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
PubChem CID54681656
Molecular FormulaC17H22O10
Molecular Weight386.35 g/mol
Exact Mass386.12
IUPAC Nametetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)CC[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C17H22O10/c1-24-13(19)8-6-5-7-9(14(20)25-2)12(18)11(16(22)27-4)17(8,23)10(7)15(21)26-3/h7-8,10-11,18,23H,5-6H2,1-4H3/t7-,8+,10+,11?,17+/m0/s1
InChIKeyFTIXWUBFTAXERU-XQTSONMXSA-N
XLogP-0.51
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 5-0.51
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,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The IUPAC name of tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (CID 54681656) is tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is COC(=O)C1=C(O)C(C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)CC[C@@H]1[C@@H]2C(=O)OC.
What is the InChIKey of tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The InChIKey is FTIXWUBFTAXERU-XQTSONMXSA-N. The full InChI is InChI=1S/C17H22O10/c1-24-13(19)8-6-5-7-9(14(20)25-2)12(18)11(16(22)27-4)17(8,23)10(7)15(21)26-3/h7-8,10-11,18,23H,5-6H2,1-4H3/t7-,8+,10+,11?,17+/m0/s1.
What are the key properties of tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate has a molecular weight of 386.35 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,5R,6S,9S)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is sourced from PubChem (CID 54681656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).