methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate

C21H40O12 — CID 162888423

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate
SMILESCOC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC
InChIInChI=1S/C21H40O12/c1-23-10-12(25-3)14(27-5)15(13(26-4)11-24-2)32-21-19(30-8)17(29-7)16(28-6)18(33-21)20(22)31-9/h12-19,21H,10-11H2,1-9H3/t12-,13+,14-,15+,16-,17-,18-,19+,21-/m0/s1
InChIKeyUCQXKJDCJWCPDC-ICZXOEEOSA-N
MW484.54 g/mol
LogP-0.35
Rot. Bonds16

About methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate (PubChem CID 162888423) has the molecular formula C21H40O12 and a molecular weight of 484.54 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate
PubChem CID162888423
Molecular FormulaC21H40O12
Molecular Weight484.54 g/mol
Exact Mass484.25
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate
SMILESCOC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC
InChIInChI=1S/C21H40O12/c1-23-10-12(25-3)14(27-5)15(13(26-4)11-24-2)32-21-19(30-8)17(29-7)16(28-6)18(33-21)20(22)31-9/h12-19,21H,10-11H2,1-9H3/t12-,13+,14-,15+,16-,17-,18-,19+,21-/m0/s1
InChIKeyUCQXKJDCJWCPDC-ICZXOEEOSA-N
XLogP-0.35
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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1-O-Palmitylglucuronic acid
CID 161223

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate (CID 162888423) is methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate is COC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate?
The InChIKey is UCQXKJDCJWCPDC-ICZXOEEOSA-N. The full InChI is InChI=1S/C21H40O12/c1-23-10-12(25-3)14(27-5)15(13(26-4)11-24-2)32-21-19(30-8)17(29-7)16(28-6)18(33-21)20(22)31-9/h12-19,21H,10-11H2,1-9H3/t12-,13+,14-,15+,16-,17-,18-,19+,21-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate has a molecular weight of 484.54 g/mol, XLogP of -0.35, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 162888423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).