2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid

C19H30O5 — CID 70856200

IUPAC2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1OCC(=O)O
InChIInChI=1S/C19H30O5/c1-14-7-5-6-8-17(22-4)19(24-13-18(20)21)16(3)11-15(2)12-23-10-9-14/h6,8-9,11,16-17,19H,5,7,10,12-13H2,1-4H3,(H,20,21)/b8-6+,14-9-,15-11-/t16-,17+,19+/m1/s1
InChIKeyJJLBILNRDTZAAN-XNTPQBBTSA-N
MW338.44 g/mol
LogP3.37
Rot. Bonds4

About 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid

2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (PubChem CID 70856200) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
PubChem CID70856200
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1OCC(=O)O
InChIInChI=1S/C19H30O5/c1-14-7-5-6-8-17(22-4)19(24-13-18(20)21)16(3)11-15(2)12-23-10-9-14/h6,8-9,11,16-17,19H,5,7,10,12-13H2,1-4H3,(H,20,21)/b8-6+,14-9-,15-11-/t16-,17+,19+/m1/s1
InChIKeyJJLBILNRDTZAAN-XNTPQBBTSA-N
XLogP3.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (CID 70856200) is 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1OCC(=O)O.
What is the InChIKey of 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The InChIKey is JJLBILNRDTZAAN-XNTPQBBTSA-N. The full InChI is InChI=1S/C19H30O5/c1-14-7-5-6-8-17(22-4)19(24-13-18(20)21)16(3)11-15(2)12-23-10-9-14/h6,8-9,11,16-17,19H,5,7,10,12-13H2,1-4H3,(H,20,21)/b8-6+,14-9-,15-11-/t16-,17+,19+/m1/s1.
What are the key properties of 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid has a molecular weight of 338.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is sourced from PubChem (CID 70856200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).