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

C18H28O5 — CID 66563174

IUPAC2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCO[C@H]1/C=C/CC/C=C/COC/C(C)=C\[C@@H](C)[C@@H]1OCC(=O)O
InChIInChI=1S/C18H28O5/c1-14-11-15(2)18(23-13-17(19)20)16(21-3)9-7-5-4-6-8-10-22-12-14/h6-9,11,15-16,18H,4-5,10,12-13H2,1-3H3,(H,19,20)/b8-6+,9-7+,14-11-/t15-,16+,18+/m1/s1
InChIKeyPVHXVFCGNVABRA-BQKPYATMSA-N
MW324.42 g/mol
LogP2.98
Rot. Bonds4

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

2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (PubChem CID 66563174) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
PubChem CID66563174
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCO[C@H]1/C=C/CC/C=C/COC/C(C)=C\[C@@H](C)[C@@H]1OCC(=O)O
InChIInChI=1S/C18H28O5/c1-14-11-15(2)18(23-13-17(19)20)16(21-3)9-7-5-4-6-8-10-22-12-14/h6-9,11,15-16,18H,4-5,10,12-13H2,1-3H3,(H,19,20)/b8-6+,9-7+,14-11-/t15-,16+,18+/m1/s1
InChIKeyPVHXVFCGNVABRA-BQKPYATMSA-N
XLogP2.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (CID 66563174) is 2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is CO[C@H]1/C=C/CC/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,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The InChIKey is PVHXVFCGNVABRA-BQKPYATMSA-N. The full InChI is InChI=1S/C18H28O5/c1-14-11-15(2)18(23-13-17(19)20)16(21-3)9-7-5-4-6-8-10-22-12-14/h6-9,11,15-16,18H,4-5,10,12-13H2,1-3H3,(H,19,20)/b8-6+,9-7+,14-11-/t15-,16+,18+/m1/s1.
What are the key properties of 2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
2-[[(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 2.98, 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,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is sourced from PubChem (CID 66563174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).