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

C32H48O7 — CID 163090432

IUPAC2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc([C@H](C)[C@H](O)[C@@H](C)[C@H](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/C32H48O7/c1-12-24(33)17(5)31-23(11)29(37)20(8)30(39-31)16(4)14-15(3)26(34)19(7)28(36)22(10)32-21(9)27(35)18(6)25(13-2)38-32/h14,16-17,19,22,24,26,28,33-34,36H,12-13H2,1-11H3/b15-14+/t16-,17+,19-,22+,24+,26+,28+/m0/s1
InChIKeyHLJUWPYOKLNZAF-IEUPIXRHSA-N
MW544.73 g/mol
LogP5.47
Rot. Bonds11

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

2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one (PubChem CID 163090432) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
PubChem CID163090432
Molecular FormulaC32H48O7
Molecular Weight544.73 g/mol
Exact Mass544.34
IUPAC Name2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc([C@H](C)[C@H](O)[C@@H](C)[C@H](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/C32H48O7/c1-12-24(33)17(5)31-23(11)29(37)20(8)30(39-31)16(4)14-15(3)26(34)19(7)28(36)22(10)32-21(9)27(35)18(6)25(13-2)38-32/h14,16-17,19,22,24,26,28,33-34,36H,12-13H2,1-11H3/b15-14+/t16-,17+,19-,22+,24+,26+,28+/m0/s1
InChIKeyHLJUWPYOKLNZAF-IEUPIXRHSA-N
XLogP5.47
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one (CID 163090432) is 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one is CCc1oc([C@H](C)[C@H](O)[C@@H](C)[C@H](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 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The InChIKey is HLJUWPYOKLNZAF-IEUPIXRHSA-N. The full InChI is InChI=1S/C32H48O7/c1-12-24(33)17(5)31-23(11)29(37)20(8)30(39-31)16(4)14-15(3)26(34)19(7)28(36)22(10)32-21(9)27(35)18(6)25(13-2)38-32/h14,16-17,19,22,24,26,28,33-34,36H,12-13H2,1-11H3/b15-14+/t16-,17+,19-,22+,24+,26+,28+/m0/s1.
What are the key properties of 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one has a molecular weight of 544.73 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one is sourced from PubChem (CID 163090432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).