[(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate

C19H26O5 — CID 170989755

IUPAC[(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate
SMILESC=C(C#CC1=C[C@H](OC(C)=O)[C@H](OC)[C@@H](O)[C@H]1O)CCC=C(C)C
InChIInChI=1S/C19H26O5/c1-12(2)7-6-8-13(3)9-10-15-11-16(24-14(4)20)19(23-5)18(22)17(15)21/h7,11,16-19,21-22H,3,6,8H2,1-2,4-5H3/t16-,17-,18-,19-/m0/s1
InChIKeyKERSBOSZPDIVEV-VJANTYMQSA-N
MW334.41 g/mol
LogP1.90
Rot. Bonds5

About [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate

[(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate (PubChem CID 170989755) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate
PubChem CID170989755
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate
SMILESC=C(C#CC1=C[C@H](OC(C)=O)[C@H](OC)[C@@H](O)[C@H]1O)CCC=C(C)C
InChIInChI=1S/C19H26O5/c1-12(2)7-6-8-13(3)9-10-15-11-16(24-14(4)20)19(23-5)18(22)17(15)21/h7,11,16-19,21-22H,3,6,8H2,1-2,4-5H3/t16-,17-,18-,19-/m0/s1
InChIKeyKERSBOSZPDIVEV-VJANTYMQSA-N
XLogP1.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate (CID 170989755) is [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate is C=C(C#CC1=C[C@H](OC(C)=O)[C@H](OC)[C@@H](O)[C@H]1O)CCC=C(C)C.
What is the InChIKey of [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate?
The InChIKey is KERSBOSZPDIVEV-VJANTYMQSA-N. The full InChI is InChI=1S/C19H26O5/c1-12(2)7-6-8-13(3)9-10-15-11-16(24-14(4)20)19(23-5)18(22)17(15)21/h7,11,16-19,21-22H,3,6,8H2,1-2,4-5H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate?
[(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate has a molecular weight of 334.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R)-4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 170989755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).