(1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid

C15H16O10 — CID 54741888

IUPAC(1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
SMILESCOC(=O)C1=C(O)[C@]2(C(=O)O)CC(C(=O)OC)=C(O)[C@](C(=O)O)(C1)C2
InChIInChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h16-17H,3-5H2,1-2H3,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyGBXKQINQUOCIST-GJZGRUSLSA-N
MW356.28 g/mol
LogP0.30
Rot. Bonds4

About (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid

(1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid (PubChem CID 54741888) has the molecular formula C15H16O10 and a molecular weight of 356.28 g/mol. Its IUPAC name is (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
PubChem CID54741888
Molecular FormulaC15H16O10
Molecular Weight356.28 g/mol
Exact Mass356.07
IUPAC Name(1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
SMILESCOC(=O)C1=C(O)[C@]2(C(=O)O)CC(C(=O)OC)=C(O)[C@](C(=O)O)(C1)C2
InChIInChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h16-17H,3-5H2,1-2H3,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyGBXKQINQUOCIST-GJZGRUSLSA-N
XLogP0.30
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
The IUPAC name of (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid (CID 54741888) is (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid is COC(=O)C1=C(O)[C@]2(C(=O)O)CC(C(=O)OC)=C(O)[C@](C(=O)O)(C1)C2.
What is the InChIKey of (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
The InChIKey is GBXKQINQUOCIST-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h16-17H,3-5H2,1-2H3,(H,20,21)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
(1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid has a molecular weight of 356.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid is sourced from PubChem (CID 54741888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).