[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate

C29H42O8 — CID 11432351

IUPAC[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate
SMILESC/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@H](CCOC(C)=O)COC(C)=O
InChIInChI=1S/C29H42O8/c1-8-19(2)15-21(4)16-22(5)29-26(10-12-28(33)37-29)36-27(32)11-9-20(3)17-25(18-35-24(7)31)13-14-34-23(6)30/h8-12,17,21-22,25-26,29H,13-16,18H2,1-7H3/b11-9+,19-8+,20-17+/t21-,22-,25-,26+,29+/m0/s1
InChIKeyXLBSTRNLNMLQMY-VEGBPDQMSA-N
MW518.65 g/mol
LogP5.03
Rot. Bonds14

About [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate

[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate (PubChem CID 11432351) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate
PubChem CID11432351
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate
SMILESC/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@H](CCOC(C)=O)COC(C)=O
InChIInChI=1S/C29H42O8/c1-8-19(2)15-21(4)16-22(5)29-26(10-12-28(33)37-29)36-27(32)11-9-20(3)17-25(18-35-24(7)31)13-14-34-23(6)30/h8-12,17,21-22,25-26,29H,13-16,18H2,1-7H3/b11-9+,19-8+,20-17+/t21-,22-,25-,26+,29+/m0/s1
InChIKeyXLBSTRNLNMLQMY-VEGBPDQMSA-N
XLogP5.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate?
The IUPAC name of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate (CID 11432351) is [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate.
What is the SMILES notation for [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate?
The canonical SMILES for [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate is C/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@H](CCOC(C)=O)COC(C)=O.
What is the InChIKey of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate?
The InChIKey is XLBSTRNLNMLQMY-VEGBPDQMSA-N. The full InChI is InChI=1S/C29H42O8/c1-8-19(2)15-21(4)16-22(5)29-26(10-12-28(33)37-29)36-27(32)11-9-20(3)17-25(18-35-24(7)31)13-14-34-23(6)30/h8-12,17,21-22,25-26,29H,13-16,18H2,1-7H3/b11-9+,19-8+,20-17+/t21-,22-,25-,26+,29+/m0/s1.
What are the key properties of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate?
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate has a molecular weight of 518.65 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(acetyloxymethyl)-4-methylocta-2,4-dienoate is sourced from PubChem (CID 11432351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).