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

C31H44O12 — CID 10675211

IUPAC[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-27(38)29(43-31-26(37)25(36)24(35)19(4)40-31)28(22(16-32)41-30)42-23(34)13-10-20-8-11-21(33)12-9-20/h6,8-14,19,22,24-33,35-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
InChIKeySWJOMZRFHWDJCX-FNGLMVHISA-N
MW608.68 g/mol
LogP1.32
Rot. Bonds12

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

[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 10675211) has the molecular formula C31H44O12 and a molecular weight of 608.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID10675211
Molecular FormulaC31H44O12
Molecular Weight608.68 g/mol
Exact Mass608.28
IUPAC Name[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-27(38)29(43-31-26(37)25(36)24(35)19(4)40-31)28(22(16-32)41-30)42-23(34)13-10-20-8-11-21(33)12-9-20/h6,8-14,19,22,24-33,35-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
InChIKeySWJOMZRFHWDJCX-FNGLMVHISA-N
XLogP1.32
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 10675211) is [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(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 [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is SWJOMZRFHWDJCX-FNGLMVHISA-N. The full InChI is InChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-27(38)29(43-31-26(37)25(36)24(35)19(4)40-31)28(22(16-32)41-30)42-23(34)13-10-20-8-11-21(33)12-9-20/h6,8-14,19,22,24-33,35-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 608.68 g/mol, XLogP of 1.32, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10675211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).