[3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

C40H62O14 — CID 71591838

IUPAC[3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O
InChIInChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+
InChIKeyWIVIEKSHGBRJOH-ROBAGEODSA-N
MW766.92 g/mol
LogP5.08
Rot. Bonds19

About [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

[3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 71591838) has the molecular formula C40H62O14 and a molecular weight of 766.92 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
PubChem CID71591838
Molecular FormulaC40H62O14
Molecular Weight766.92 g/mol
Exact Mass766.41
IUPAC Name[3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O
InChIInChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+
InChIKeyWIVIEKSHGBRJOH-ROBAGEODSA-N
XLogP5.08
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (CID 71591838) is [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O.
What is the InChIKey of [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is WIVIEKSHGBRJOH-ROBAGEODSA-N. The full InChI is InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+.
What are the key properties of [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?
[3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 766.92 g/mol, XLogP of 5.08, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71591838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).