[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate

C37H54O9 — CID 15667577

IUPAC[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate
SMILESCCC(=O)O[C@H]([C@@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)c1oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c1C)[C@@H](C)c1oc(CC)c(C)c(=O)c1C
InChIInChI=1S/C37H54O9/c1-14-28(39)20(6)35-24(10)32(42)22(8)33(46-35)18(4)17-19(5)34(43-27(13)38)25(11)37(45-30(40)16-3)26(12)36-23(9)31(41)21(7)29(15-2)44-36/h17-18,20,25-26,28,34,37,39H,14-16H2,1-13H3/b19-17+/t18-,20-,25-,26-,28-,34-,37+/m0/s1
InChIKeyQBXQIJWJWOVQLZ-OSUUKVBQSA-N
MW642.83 g/mol
LogP7.01
Rot. Bonds14

About [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate

[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate (PubChem CID 15667577) has the molecular formula C37H54O9 and a molecular weight of 642.83 g/mol. Its IUPAC name is [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate.

Molecular Properties

Compound Name[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate
PubChem CID15667577
Molecular FormulaC37H54O9
Molecular Weight642.83 g/mol
Exact Mass642.38
IUPAC Name[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate
SMILESCCC(=O)O[C@H]([C@@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)c1oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c1C)[C@@H](C)c1oc(CC)c(C)c(=O)c1C
InChIInChI=1S/C37H54O9/c1-14-28(39)20(6)35-24(10)32(42)22(8)33(46-35)18(4)17-19(5)34(43-27(13)38)25(11)37(45-30(40)16-3)26(12)36-23(9)31(41)21(7)29(15-2)44-36/h17-18,20,25-26,28,34,37,39H,14-16H2,1-13H3/b19-17+/t18-,20-,25-,26-,28-,34-,37+/m0/s1
InChIKeyQBXQIJWJWOVQLZ-OSUUKVBQSA-N
XLogP7.01
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate?
The IUPAC name of [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate (CID 15667577) is [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate.
What is the SMILES notation for [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate?
The canonical SMILES for [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate is CCC(=O)O[C@H]([C@@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)c1oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c1C)[C@@H](C)c1oc(CC)c(C)c(=O)c1C.
What is the InChIKey of [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate?
The InChIKey is QBXQIJWJWOVQLZ-OSUUKVBQSA-N. The full InChI is InChI=1S/C37H54O9/c1-14-28(39)20(6)35-24(10)32(42)22(8)33(46-35)18(4)17-19(5)34(43-27(13)38)25(11)37(45-30(40)16-3)26(12)36-23(9)31(41)21(7)29(15-2)44-36/h17-18,20,25-26,28,34,37,39H,14-16H2,1-13H3/b19-17+/t18-,20-,25-,26-,28-,34-,37+/m0/s1.
What are the key properties of [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate?
[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate has a molecular weight of 642.83 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate is sourced from PubChem (CID 15667577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).