(2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

C18H26O18 — CID 156618809

IUPAC(2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)O[C@H]3C(=O)O)O[C@H]2C(=O)O)O1
InChIInChI=1S/C18H26O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h2-12,16-24,31H,1H2,(H,25,26)(H,27,28)(H,29,30)/t2-,3-,4-,5+,6+,7-,8-,9-,10-,11+,12+,16+,17-,18+/m0/s1
InChIKeyJIKCQVBNSRQMRP-PSLJSVNXSA-N
MW530.39 g/mol
LogP-6.27
Rot. Bonds7

About (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

(2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 156618809) has the molecular formula C18H26O18 and a molecular weight of 530.39 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
PubChem CID156618809
Molecular FormulaC18H26O18
Molecular Weight530.39 g/mol
Exact Mass530.11
IUPAC Name(2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)O[C@H]3C(=O)O)O[C@H]2C(=O)O)O1
InChIInChI=1S/C18H26O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h2-12,16-24,31H,1H2,(H,25,26)(H,27,28)(H,29,30)/t2-,3-,4-,5+,6+,7-,8-,9-,10-,11+,12+,16+,17-,18+/m0/s1
InChIKeyJIKCQVBNSRQMRP-PSLJSVNXSA-N
XLogP-6.27
TPSA299.66 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.39
LogP ≤ 5-6.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (CID 156618809) is (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)O[C@H]3C(=O)O)O[C@H]2C(=O)O)O1.
What is the InChIKey of (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JIKCQVBNSRQMRP-PSLJSVNXSA-N. The full InChI is InChI=1S/C18H26O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h2-12,16-24,31H,1H2,(H,25,26)(H,27,28)(H,29,30)/t2-,3-,4-,5+,6+,7-,8-,9-,10-,11+,12+,16+,17-,18+/m0/s1.
What are the key properties of (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
(2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 530.39 g/mol, XLogP of -6.27, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxy-5-[(2R,3S,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156618809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).