[(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate

C16H30O5 — CID 89337277

IUPAC[(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate
SMILESCC[C@H](O)CC[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](/C=C/O)OC
InChIInChI=1S/C16H30O5/c1-6-14(19)8-7-11(2)16(21-13(4)18)12(3)15(20-5)9-10-17/h9-12,14-17,19H,6-8H2,1-5H3/b10-9+/t11-,12-,14+,15+,16+/m1/s1
InChIKeyNYNYBPBJABNBNQ-NVUPTDFRSA-N
MW302.41 g/mol
LogP2.83
Rot. Bonds10

About [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate

[(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate (PubChem CID 89337277) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate.

Molecular Properties

Compound Name[(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate
PubChem CID89337277
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name[(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate
SMILESCC[C@H](O)CC[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](/C=C/O)OC
InChIInChI=1S/C16H30O5/c1-6-14(19)8-7-11(2)16(21-13(4)18)12(3)15(20-5)9-10-17/h9-12,14-17,19H,6-8H2,1-5H3/b10-9+/t11-,12-,14+,15+,16+/m1/s1
InChIKeyNYNYBPBJABNBNQ-NVUPTDFRSA-N
XLogP2.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate?
The IUPAC name of [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate (CID 89337277) is [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate.
What is the SMILES notation for [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate?
The canonical SMILES for [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate is CC[C@H](O)CC[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](/C=C/O)OC.
What is the InChIKey of [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate?
The InChIKey is NYNYBPBJABNBNQ-NVUPTDFRSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-14(19)8-7-11(2)16(21-13(4)18)12(3)15(20-5)9-10-17/h9-12,14-17,19H,6-8H2,1-5H3/b10-9+/t11-,12-,14+,15+,16+/m1/s1.
What are the key properties of [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate?
[(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate has a molecular weight of 302.41 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4R,5S,6R,9S)-1,9-dihydroxy-3-methoxy-4,6-dimethylundec-1-en-5-yl] acetate is sourced from PubChem (CID 89337277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).