methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate

C29H42O6 — CID 10743551

IUPACmethyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
SMILESC=CC(C)(CC/C=C(\C)CCCC(C)C(=O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3/b21-12+/t22?,25-,29?/m1/s1
InChIKeyKXTOXZSIGCDGHF-MPXSIZEQSA-N
MW486.65 g/mol
LogP5.86
Rot. Bonds15

About methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate

methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate (PubChem CID 10743551) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
PubChem CID10743551
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Namemethyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
SMILESC=CC(C)(CC/C=C(\C)CCCC(C)C(=O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3/b21-12+/t22?,25-,29?/m1/s1
InChIKeyKXTOXZSIGCDGHF-MPXSIZEQSA-N
XLogP5.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate?
The IUPAC name of methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate (CID 10743551) is methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate is C=CC(C)(CC/C=C(\C)CCCC(C)C(=O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC.
What is the InChIKey of methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate?
The InChIKey is KXTOXZSIGCDGHF-MPXSIZEQSA-N. The full InChI is InChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3/b21-12+/t22?,25-,29?/m1/s1.
What are the key properties of methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate?
methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate has a molecular weight of 486.65 g/mol, XLogP of 5.86, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-hydroxy-2-[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate is sourced from PubChem (CID 10743551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).