[(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C31H42O13 — CID 162982867

About [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162982867) has the molecular formula C31H42O13 and a molecular weight of 622.66 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162982867
• Molecular Formula: C31H42O13
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.26
• IUPAC Name: [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C=C(C)C(=O)CCC(C)=CCO[C@@H]1O[C@@H](CO)[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C31H42O13/c1-16(2)21(34)11-5-17(3)13-14-40-30-27(39)29(44-31-26(38)25(37)24(36)18(4)41-31)28(22(15-32)42-30)43-23(35)12-8-19-6-9-20(33)10-7-19/h6-10,12-13,18,22,24-33,36-39H,1,5,11,14-15H2,2-4H3/t18-,22-,24-,25-,26+,27-,28+,29+,30+,31+/m0/s1
• InChIKey: UGBXTEQHQHJRAF-INNVCAJKSA-N
• XLogP: 0.50
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162982867) is [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is C=C(C)C(=O)CCC(C)=CCO[C@@H]1O[C@@H](CO)[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is UGBXTEQHQHJRAF-INNVCAJKSA-N. The full InChI is InChI=1S/C31H42O13/c1-16(2)21(34)11-5-17(3)13-14-40-30-27(39)29(44-31-26(38)25(37)24(36)18(4)41-31)28(22(15-32)42-30)43-23(35)12-8-19-6-9-20(33)10-7-19/h6-10,12-13,18,22,24-33,36-39H,1,5,11,14-15H2,2-4H3/t18-,22-,24-,25-,26+,27-,28+,29+,30+,31+/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 622.66 g/mol, XLogP of 0.50, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162982867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).