[(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate

C32H56O6 — CID 162881635

IUPAC[(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate
SMILESCC(=O)O[C@@H](CC/C(C)=C/CC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C32H56O6/c1-23(2)13-12-21-31(8,36)29(37-26(5)33)19-17-25(4)15-11-10-14-24(3)16-18-27(34)32(9)22-20-28(38-32)30(6,7)35/h13-15,27-29,34-36H,10-12,16-22H2,1-9H3/b24-14+,25-15+/t27-,28-,29+,31-,32+/m1/s1
InChIKeyUXJCAWNWJBFSIV-ONQNVGNESA-N
MW536.79 g/mol
LogP6.72
Rot. Bonds16

About [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate

[(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate (PubChem CID 162881635) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate.

Molecular Properties

Compound Name[(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate
PubChem CID162881635
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name[(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate
SMILESCC(=O)O[C@@H](CC/C(C)=C/CC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C32H56O6/c1-23(2)13-12-21-31(8,36)29(37-26(5)33)19-17-25(4)15-11-10-14-24(3)16-18-27(34)32(9)22-20-28(38-32)30(6,7)35/h13-15,27-29,34-36H,10-12,16-22H2,1-9H3/b24-14+,25-15+/t27-,28-,29+,31-,32+/m1/s1
InChIKeyUXJCAWNWJBFSIV-ONQNVGNESA-N
XLogP6.72
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate?
The IUPAC name of [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate (CID 162881635) is [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate.
What is the SMILES notation for [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate?
The canonical SMILES for [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate is CC(=O)O[C@@H](CC/C(C)=C/CC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@](C)(O)CCC=C(C)C.
What is the InChIKey of [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate?
The InChIKey is UXJCAWNWJBFSIV-ONQNVGNESA-N. The full InChI is InChI=1S/C32H56O6/c1-23(2)13-12-21-31(8,36)29(37-26(5)33)19-17-25(4)15-11-10-14-24(3)16-18-27(34)32(9)22-20-28(38-32)30(6,7)35/h13-15,27-29,34-36H,10-12,16-22H2,1-9H3/b24-14+,25-15+/t27-,28-,29+,31-,32+/m1/s1.
What are the key properties of [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate?
[(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate has a molecular weight of 536.79 g/mol, XLogP of 6.72, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate is sourced from PubChem (CID 162881635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).