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

C29H42O6 — CID 163040277

IUPACmethyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC[C@H](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+/m0/s1
InChIKeyKXTOXZSIGCDGHF-IJWWXJNISA-N
MW486.65 g/mol
LogP5.86
Rot. Bonds15

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

methyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate (PubChem CID 163040277) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-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-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
PubChem CID163040277
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Namemethyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC[C@H](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+/m0/s1
InChIKeyKXTOXZSIGCDGHF-IJWWXJNISA-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'}

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

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Related Compounds

[(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 25136854
methyl 2-[2-[(3R,12S,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate
CID 162929898
(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
CID 102393928
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 25021984
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
(2E,6E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6-diene-5,12-dione
CID 5373289
methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate
CID 57379062
[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
CID 71574037
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-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-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate (CID 163040277) is methyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-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-[(3S,6E,11S,13S)-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-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate is C=C[C@](C)(CC/C=C(\C)CCC[C@H](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-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate?
The InChIKey is KXTOXZSIGCDGHF-IJWWXJNISA-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+/m0/s1.
What are the key properties of methyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate?
methyl 2-[5-hydroxy-2-[(3S,6E,11S,13S)-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-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate is sourced from PubChem (CID 163040277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).