[4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate

C38H60O13 — CID 71591839

IUPAC[4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(OC2C(OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(CO)C(O)C2O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+
InChIKeyPGXNHZIZPQGRHQ-ZDCQHEDLSA-N
MW724.88 g/mol
LogP4.51
Rot. Bonds18

About [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate

[4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 71591839) has the molecular formula C38H60O13 and a molecular weight of 724.88 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
PubChem CID71591839
Molecular FormulaC38H60O13
Molecular Weight724.88 g/mol
Exact Mass724.40
IUPAC Name[4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(OC2C(OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(CO)C(O)C2O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+
InChIKeyPGXNHZIZPQGRHQ-ZDCQHEDLSA-N
XLogP4.51
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 71591839) is [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C(C)OC(OC2C(OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(CO)C(O)C2O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The InChIKey is PGXNHZIZPQGRHQ-ZDCQHEDLSA-N. The full InChI is InChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+.
What are the key properties of [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
[4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 724.88 g/mol, XLogP of 4.51, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 71591839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).