methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate

C26H38O14 — CID 18664203

IUPACmethyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate
SMILESCOC(=O)c1cc(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C26H38O14/c1-7-14(27)17(30)20(33)23(38-7)11-5-10(26(36)37-4)6-12(24-21(34)18(31)15(28)8(2)39-24)13(11)25-22(35)19(32)16(29)9(3)40-25/h5-9,14-25,27-35H,1-4H3/t7-,8-,9-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23?,24?,25?/m1/s1
InChIKeyHOVRRDPDZLZKRU-LJEGENKDSA-N
MW574.58 g/mol
LogP-2.90
Rot. Bonds4

About methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate

methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate (PubChem CID 18664203) has the molecular formula C26H38O14 and a molecular weight of 574.58 g/mol. Its IUPAC name is methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate
PubChem CID18664203
Molecular FormulaC26H38O14
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC Namemethyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate
SMILESCOC(=O)c1cc(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C26H38O14/c1-7-14(27)17(30)20(33)23(38-7)11-5-10(26(36)37-4)6-12(24-21(34)18(31)15(28)8(2)39-24)13(11)25-22(35)19(32)16(29)9(3)40-25/h5-9,14-25,27-35H,1-4H3/t7-,8-,9-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23?,24?,25?/m1/s1
InChIKeyHOVRRDPDZLZKRU-LJEGENKDSA-N
XLogP-2.90
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 5-2.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate?
The IUPAC name of methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate (CID 18664203) is methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate.
What is the SMILES notation for methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate?
The canonical SMILES for methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate is COC(=O)c1cc(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate?
The InChIKey is HOVRRDPDZLZKRU-LJEGENKDSA-N. The full InChI is InChI=1S/C26H38O14/c1-7-14(27)17(30)20(33)23(38-7)11-5-10(26(36)37-4)6-12(24-21(34)18(31)15(28)8(2)39-24)13(11)25-22(35)19(32)16(29)9(3)40-25/h5-9,14-25,27-35H,1-4H3/t7-,8-,9-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23?,24?,25?/m1/s1.
What are the key properties of methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate?
methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate has a molecular weight of 574.58 g/mol, XLogP of -2.90, 4 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate is sourced from PubChem (CID 18664203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).