[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate

C32H44O11 — CID 102147309

IUPAC[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(CC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H44O11/c1-19(7-6-8-20(2)15-16-39-23-12-10-22-11-14-27(35)40-24(22)17-23)9-13-26(32(4,5)43-21(3)34)42-31-30(38)29(37)28(36)25(18-33)41-31/h7,10-12,14-15,17,25-26,28-31,33,36-38H,6,8-9,13,16,18H2,1-5H3/b19-7+,20-15+/t25-,26?,28-,29+,30-,31+/m1/s1
InChIKeyWSAONCPWDJGJML-AAEDHYPLSA-N
MW604.69 g/mol
LogP3.15
Rot. Bonds14

About [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate

[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate (PubChem CID 102147309) has the molecular formula C32H44O11 and a molecular weight of 604.69 g/mol. Its IUPAC name is [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate.

Molecular Properties

Compound Name[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate
PubChem CID102147309
Molecular FormulaC32H44O11
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(CC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H44O11/c1-19(7-6-8-20(2)15-16-39-23-12-10-22-11-14-27(35)40-24(22)17-23)9-13-26(32(4,5)43-21(3)34)42-31-30(38)29(37)28(36)25(18-33)41-31/h7,10-12,14-15,17,25-26,28-31,33,36-38H,6,8-9,13,16,18H2,1-5H3/b19-7+,20-15+/t25-,26?,28-,29+,30-,31+/m1/s1
InChIKeyWSAONCPWDJGJML-AAEDHYPLSA-N
XLogP3.15
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate with MolForge

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Related Compounds

7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
CID 163077261
7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
CID 163077260
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
CID 162905958
7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
CID 162961091
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57230831

Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate?
The IUPAC name of [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate (CID 102147309) is [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate.
What is the SMILES notation for [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate?
The canonical SMILES for [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate is CC(=O)OC(C)(C)C(CC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate?
The InChIKey is WSAONCPWDJGJML-AAEDHYPLSA-N. The full InChI is InChI=1S/C32H44O11/c1-19(7-6-8-20(2)15-16-39-23-12-10-22-11-14-27(35)40-24(22)17-23)9-13-26(32(4,5)43-21(3)34)42-31-30(38)29(37)28(36)25(18-33)41-31/h7,10-12,14-15,17,25-26,28-31,33,36-38H,6,8-9,13,16,18H2,1-5H3/b19-7+,20-15+/t25-,26?,28-,29+,30-,31+/m1/s1.
What are the key properties of [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate?
[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate has a molecular weight of 604.69 g/mol, XLogP of 3.15, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate is sourced from PubChem (CID 102147309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).