(2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one

C19H34O3 — CID 158442919

IUPAC(2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one
SMILESC=C[C@@H](C)[C@@H](C)CC(=O)C[C@H](C)[C@@H]1O[C@H](CC)[C@H](C)C[C@@H]1O
InChIInChI=1S/C19H34O3/c1-7-12(3)13(4)9-16(20)10-15(6)19-17(21)11-14(5)18(8-2)22-19/h7,12-15,17-19,21H,1,8-11H2,2-6H3/t12-,13+,14-,15+,17+,18-,19+/m1/s1
InChIKeyHDAMUWPUPMVNMW-KNABJZSUSA-N
MW310.48 g/mol
LogP3.99
Rot. Bonds8

About (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one

(2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one (PubChem CID 158442919) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one.

Molecular Properties

Compound Name(2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one
PubChem CID158442919
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one
SMILESC=C[C@@H](C)[C@@H](C)CC(=O)C[C@H](C)[C@@H]1O[C@H](CC)[C@H](C)C[C@@H]1O
InChIInChI=1S/C19H34O3/c1-7-12(3)13(4)9-16(20)10-15(6)19-17(21)11-14(5)18(8-2)22-19/h7,12-15,17-19,21H,1,8-11H2,2-6H3/t12-,13+,14-,15+,17+,18-,19+/m1/s1
InChIKeyHDAMUWPUPMVNMW-KNABJZSUSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one?
The IUPAC name of (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one (CID 158442919) is (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one.
What is the SMILES notation for (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one?
The canonical SMILES for (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one is C=C[C@@H](C)[C@@H](C)CC(=O)C[C@H](C)[C@@H]1O[C@H](CC)[C@H](C)C[C@@H]1O.
What is the InChIKey of (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one?
The InChIKey is HDAMUWPUPMVNMW-KNABJZSUSA-N. The full InChI is InChI=1S/C19H34O3/c1-7-12(3)13(4)9-16(20)10-15(6)19-17(21)11-14(5)18(8-2)22-19/h7,12-15,17-19,21H,1,8-11H2,2-6H3/t12-,13+,14-,15+,17+,18-,19+/m1/s1.
What are the key properties of (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one?
(2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one has a molecular weight of 310.48 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-2-[(2S,3S,5R,6R)-6-ethyl-3-hydroxy-5-methyloxan-2-yl]-6,7-dimethylnon-8-en-4-one is sourced from PubChem (CID 158442919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).