propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate

C30H52O6 — CID 11540731

IUPACpropan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate
SMILESCCCCCCCC(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C30H52O6/c1-4-5-6-7-10-15-24(31)19-20-26-25(16-11-8-9-12-17-29(33)35-23(2)3)27(32)22-28(26)36-30-18-13-14-21-34-30/h23,25-26,28,30H,4-22H2,1-3H3/t25-,26-,28-,30?/m1/s1
InChIKeyYFYATCWEJJAYLW-BEPWEYTRSA-N
MW508.74 g/mol
LogP7.11
Rot. Bonds19

About propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate

propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate (PubChem CID 11540731) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate
PubChem CID11540731
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Namepropan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate
SMILESCCCCCCCC(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C30H52O6/c1-4-5-6-7-10-15-24(31)19-20-26-25(16-11-8-9-12-17-29(33)35-23(2)3)27(32)22-28(26)36-30-18-13-14-21-34-30/h23,25-26,28,30H,4-22H2,1-3H3/t25-,26-,28-,30?/m1/s1
InChIKeyYFYATCWEJJAYLW-BEPWEYTRSA-N
XLogP7.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate (CID 11540731) is propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate is CCCCCCCC(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate?
The InChIKey is YFYATCWEJJAYLW-BEPWEYTRSA-N. The full InChI is InChI=1S/C30H52O6/c1-4-5-6-7-10-15-24(31)19-20-26-25(16-11-8-9-12-17-29(33)35-23(2)3)27(32)22-28(26)36-30-18-13-14-21-34-30/h23,25-26,28,30H,4-22H2,1-3H3/t25-,26-,28-,30?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate?
propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate has a molecular weight of 508.74 g/mol, XLogP of 7.11, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R,3R)-3-(oxan-2-yloxy)-5-oxo-2-(3-oxodecyl)cyclopentyl]heptanoate is sourced from PubChem (CID 11540731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).