[(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] acetate

C36H52O9 — CID 15667575

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] acetate
SMILESCCc1oc([C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)c2oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C36H52O9/c1-14-28(39)19(5)34-23(9)31(41)21(7)32(45-34)17(3)16-18(4)33(42-26(12)37)24(10)36(43-27(13)38)25(11)35-22(8)30(40)20(6)29(15-2)44-35/h16-17,19,24-25,28,33,36,39H,14-15H2,1-13H3/b18-16+/t17-,19-,24-,25-,28-,33-,36+/m0/s1
InChIKeyAVVQUXMPMAVZQC-UOXNRVPESA-N
MW628.80 g/mol
LogP6.62
Rot. Bonds13

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] acetate

[(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] acetate (PubChem CID 15667575) has the molecular formula C36H52O9 and a molecular weight of 628.80 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] acetate.

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] acetate
PubChem CID15667575
Molecular FormulaC36H52O9
Molecular Weight628.80 g/mol
Exact Mass628.36
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] acetate
SMILESCCc1oc([C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)c2oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C36H52O9/c1-14-28(39)19(5)34-23(9)31(41)21(7)32(45-34)17(3)16-18(4)33(42-26(12)37)24(10)36(43-27(13)38)25(11)35-22(8)30(40)20(6)29(15-2)44-35/h16-17,19,24-25,28,33,36,39H,14-15H2,1-13H3/b18-16+/t17-,19-,24-,25-,28-,33-,36+/m0/s1
InChIKeyAVVQUXMPMAVZQC-UOXNRVPESA-N
XLogP6.62
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 56.62
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] acetate 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] acetate?
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] acetate (CID 15667575) 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] acetate.
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] acetate?
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] acetate is CCc1oc([C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)c2oc([C@@H](C)[C@@H](O)CC)c(C)c(=O)c2C)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] acetate?
The InChIKey is AVVQUXMPMAVZQC-UOXNRVPESA-N. The full InChI is InChI=1S/C36H52O9/c1-14-28(39)19(5)34-23(9)31(41)21(7)32(45-34)17(3)16-18(4)33(42-26(12)37)24(10)36(43-27(13)38)25(11)35-22(8)30(40)20(6)29(15-2)44-35/h16-17,19,24-25,28,33,36,39H,14-15H2,1-13H3/b18-16+/t17-,19-,24-,25-,28-,33-,36+/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] acetate?
[(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] acetate has a molecular weight of 628.80 g/mol, XLogP of 6.62, 13 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] acetate is sourced from PubChem (CID 15667575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).