(2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

C18H30O4 — CID 123166159

IUPAC(2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC=CC[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC
InChIInChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/t12-,13-,14+,15+,16+,18+/m0/s1
InChIKeyDGTXWIIFBBXJAA-UWGUFZPDSA-N
MW310.43 g/mol
LogP2.84
Rot. Bonds8

About (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

(2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 123166159) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID123166159
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC=CC[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC
InChIInChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/t12-,13-,14+,15+,16+,18+/m0/s1
InChIKeyDGTXWIIFBBXJAA-UWGUFZPDSA-N
XLogP2.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (CID 123166159) is (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is CC=CC[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC.
What is the InChIKey of (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is DGTXWIIFBBXJAA-UWGUFZPDSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/t12-,13-,14+,15+,16+,18+/m0/s1.
What are the key properties of (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
(2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 310.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 123166159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).