(4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol

C19H36O6 — CID 134878462

IUPAC(4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol
SMILESC=CC(O)[C@H](C)C[C@H](CCOCOC)[C@H](OCOC)[C@@H](C)C(O)C=C
InChIInChI=1S/C19H36O6/c1-7-17(20)14(3)11-16(9-10-24-12-22-5)19(25-13-23-6)15(4)18(21)8-2/h7-8,14-21H,1-2,9-13H2,3-6H3/t14-,15+,16+,17?,18?,19-/m1/s1
InChIKeyBZECTSLYWPDEQW-VUVKHIICSA-N
MW360.49 g/mol
LogP2.36
Rot. Bonds16

About (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol

(4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol (PubChem CID 134878462) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol.

Molecular Properties

Compound Name(4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol
PubChem CID134878462
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name(4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol
SMILESC=CC(O)[C@H](C)C[C@H](CCOCOC)[C@H](OCOC)[C@@H](C)C(O)C=C
InChIInChI=1S/C19H36O6/c1-7-17(20)14(3)11-16(9-10-24-12-22-5)19(25-13-23-6)15(4)18(21)8-2/h7-8,14-21H,1-2,9-13H2,3-6H3/t14-,15+,16+,17?,18?,19-/m1/s1
InChIKeyBZECTSLYWPDEQW-VUVKHIICSA-N
XLogP2.36
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol?
The IUPAC name of (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol (CID 134878462) is (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol.
What is the SMILES notation for (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol?
The canonical SMILES for (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol is C=CC(O)[C@H](C)C[C@H](CCOCOC)[C@H](OCOC)[C@@H](C)C(O)C=C.
What is the InChIKey of (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol?
The InChIKey is BZECTSLYWPDEQW-VUVKHIICSA-N. The full InChI is InChI=1S/C19H36O6/c1-7-17(20)14(3)11-16(9-10-24-12-22-5)19(25-13-23-6)15(4)18(21)8-2/h7-8,14-21H,1-2,9-13H2,3-6H3/t14-,15+,16+,17?,18?,19-/m1/s1.
What are the key properties of (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol?
(4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol has a molecular weight of 360.49 g/mol, XLogP of 2.36, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol is sourced from PubChem (CID 134878462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).