acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate

C21H34O7 — CID 57103180

IUPACacetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate
SMILESCOC(=O)CCCCCC[C@@H]1C[C@@H](O[C@@H]2CCCCO2)C[C@@H]1C(=O)OC(C)=O
InChIInChI=1S/C21H34O7/c1-15(22)27-21(24)18-14-17(28-20-11-7-8-12-26-20)13-16(18)9-5-3-4-6-10-19(23)25-2/h16-18,20H,3-14H2,1-2H3/t16-,17-,18+,20-/m1/s1
InChIKeyFQPMPBLQGITLII-FTEYMNFISA-N
MW398.50 g/mol
LogP3.53
Rot. Bonds10

About acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate

acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate (PubChem CID 57103180) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameacetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate
PubChem CID57103180
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Nameacetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate
SMILESCOC(=O)CCCCCC[C@@H]1C[C@@H](O[C@@H]2CCCCO2)C[C@@H]1C(=O)OC(C)=O
InChIInChI=1S/C21H34O7/c1-15(22)27-21(24)18-14-17(28-20-11-7-8-12-26-20)13-16(18)9-5-3-4-6-10-19(23)25-2/h16-18,20H,3-14H2,1-2H3/t16-,17-,18+,20-/m1/s1
InChIKeyFQPMPBLQGITLII-FTEYMNFISA-N
XLogP3.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate?
The IUPAC name of acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate (CID 57103180) is acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate.
What is the SMILES notation for acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate?
The canonical SMILES for acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate is COC(=O)CCCCCC[C@@H]1C[C@@H](O[C@@H]2CCCCO2)C[C@@H]1C(=O)OC(C)=O.
What is the InChIKey of acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate?
The InChIKey is FQPMPBLQGITLII-FTEYMNFISA-N. The full InChI is InChI=1S/C21H34O7/c1-15(22)27-21(24)18-14-17(28-20-11-7-8-12-26-20)13-16(18)9-5-3-4-6-10-19(23)25-2/h16-18,20H,3-14H2,1-2H3/t16-,17-,18+,20-/m1/s1.
What are the key properties of acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate?
acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (1S,2R,4R)-2-(7-methoxy-7-oxoheptyl)-4-[(2R)-oxan-2-yl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 57103180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).