methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate

C19H32O5 — CID 66563177

IUPACmethyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC
InChIInChI=1S/C19H32O5/c1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3/b10-8+,15-12-/t16-,17+,19+/m1/s1
InChIKeyDFFPIIFAWKBECN-CFXGBXHGSA-N
MW340.46 g/mol
LogP3.29
Rot. Bonds4

About methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate

methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate (PubChem CID 66563177) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
PubChem CID66563177
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC
InChIInChI=1S/C19H32O5/c1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3/b10-8+,15-12-/t16-,17+,19+/m1/s1
InChIKeyDFFPIIFAWKBECN-CFXGBXHGSA-N
XLogP3.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate (CID 66563177) is methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate is COC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.
What is the InChIKey of methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
The InChIKey is DFFPIIFAWKBECN-CFXGBXHGSA-N. The full InChI is InChI=1S/C19H32O5/c1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3/b10-8+,15-12-/t16-,17+,19+/m1/s1.
What are the key properties of methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate has a molecular weight of 340.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate is sourced from PubChem (CID 66563177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).