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

C19H26O6 — CID 170989757

IUPAC[(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate
SMILESC=C(C#CC1=C[C@H](OC(C)=O)[C@H](OC)[C@@H](O)[C@H]1O)CC=CC(C)(C)O
InChIInChI=1S/C19H26O6/c1-12(7-6-10-19(3,4)23)8-9-14-11-15(25-13(2)20)18(24-5)17(22)16(14)21/h6,10-11,15-18,21-23H,1,7H2,2-5H3/t15-,16-,17-,18-/m0/s1
InChIKeyPMTIHTVDYXCLLH-XSLAGTTESA-N
MW350.41 g/mol
LogP0.87
Rot. Bonds5

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

[(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate (PubChem CID 170989757) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate
PubChem CID170989757
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate
SMILESC=C(C#CC1=C[C@H](OC(C)=O)[C@H](OC)[C@@H](O)[C@H]1O)CC=CC(C)(C)O
InChIInChI=1S/C19H26O6/c1-12(7-6-10-19(3,4)23)8-9-14-11-15(25-13(2)20)18(24-5)17(22)16(14)21/h6,10-11,15-18,21-23H,1,7H2,2-5H3/t15-,16-,17-,18-/m0/s1
InChIKeyPMTIHTVDYXCLLH-XSLAGTTESA-N
XLogP0.87
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate (CID 170989757) is [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-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)CC=CC(C)(C)O.
What is the InChIKey of [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate?
The InChIKey is PMTIHTVDYXCLLH-XSLAGTTESA-N. The full InChI is InChI=1S/C19H26O6/c1-12(7-6-10-19(3,4)23)8-9-14-11-15(25-13(2)20)18(24-5)17(22)16(14)21/h6,10-11,15-18,21-23H,1,7H2,2-5H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate?
[(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R)-4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 170989757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).