methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate

C21H36O5 — CID 90673602

IUPACmethyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate
SMILESCCCCC[C@@](C)(O)/C=C/[C@H]1COC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-4-5-10-14-21(2,24)15-13-17-16-26-20(23)18(17)11-8-6-7-9-12-19(22)25-3/h13,15,17-18,24H,4-12,14,16H2,1-3H3/b15-13+/t17-,18+,21+/m0/s1
InChIKeyKQCWGFLYBMPGPZ-ATBPNFJWSA-N
MW368.51 g/mol
LogP4.18
Rot. Bonds13

About methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate

methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate (PubChem CID 90673602) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate
PubChem CID90673602
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate
SMILESCCCCC[C@@](C)(O)/C=C/[C@H]1COC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-4-5-10-14-21(2,24)15-13-17-16-26-20(23)18(17)11-8-6-7-9-12-19(22)25-3/h13,15,17-18,24H,4-12,14,16H2,1-3H3/b15-13+/t17-,18+,21+/m0/s1
InChIKeyKQCWGFLYBMPGPZ-ATBPNFJWSA-N
XLogP4.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
The IUPAC name of methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate (CID 90673602) is methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate.
What is the SMILES notation for methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
The canonical SMILES for methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate is CCCCC[C@@](C)(O)/C=C/[C@H]1COC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
The InChIKey is KQCWGFLYBMPGPZ-ATBPNFJWSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-5-10-14-21(2,24)15-13-17-16-26-20(23)18(17)11-8-6-7-9-12-19(22)25-3/h13,15,17-18,24H,4-12,14,16H2,1-3H3/b15-13+/t17-,18+,21+/m0/s1.
What are the key properties of methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate has a molecular weight of 368.51 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3R,4R)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-2-oxooxolan-3-yl]heptanoate is sourced from PubChem (CID 90673602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).