(1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate

C31H46O8 — CID 58003187

IUPAC(1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate
SMILESC=CCC/C=C/CC/C=C/C1CC(C=C)[C@@](OC(=O)C(C)OC(=O)C(C)C)(C(=O)OC(C)C(=O)OC(C)C)C1
InChIInChI=1S/C31H46O8/c1-9-11-12-13-14-15-16-17-18-25-19-26(10-2)31(20-25,30(35)38-23(7)28(33)36-22(5)6)39-29(34)24(8)37-27(32)21(3)4/h9-10,13-14,17-18,21-26H,1-2,11-12,15-16,19-20H2,3-8H3/b14-13+,18-17+/t23?,24?,25?,26?,31-/m1/s1
InChIKeyODRPCNYDPOQQLY-BRZRYGBXSA-N
MW546.70 g/mol
LogP5.81
Rot. Bonds16

About (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate

(1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate (PubChem CID 58003187) has the molecular formula C31H46O8 and a molecular weight of 546.70 g/mol. Its IUPAC name is (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate
PubChem CID58003187
Molecular FormulaC31H46O8
Molecular Weight546.70 g/mol
Exact Mass546.32
IUPAC Name(1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate
SMILESC=CCC/C=C/CC/C=C/C1CC(C=C)[C@@](OC(=O)C(C)OC(=O)C(C)C)(C(=O)OC(C)C(=O)OC(C)C)C1
InChIInChI=1S/C31H46O8/c1-9-11-12-13-14-15-16-17-18-25-19-26(10-2)31(20-25,30(35)38-23(7)28(33)36-22(5)6)39-29(34)24(8)37-27(32)21(3)4/h9-10,13-14,17-18,21-26H,1-2,11-12,15-16,19-20H2,3-8H3/b14-13+,18-17+/t23?,24?,25?,26?,31-/m1/s1
InChIKeyODRPCNYDPOQQLY-BRZRYGBXSA-N
XLogP5.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate?
The IUPAC name of (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate (CID 58003187) is (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate.
What is the SMILES notation for (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate?
The canonical SMILES for (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate is C=CCC/C=C/CC/C=C/C1CC(C=C)[C@@](OC(=O)C(C)OC(=O)C(C)C)(C(=O)OC(C)C(=O)OC(C)C)C1.
What is the InChIKey of (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate?
The InChIKey is ODRPCNYDPOQQLY-BRZRYGBXSA-N. The full InChI is InChI=1S/C31H46O8/c1-9-11-12-13-14-15-16-17-18-25-19-26(10-2)31(20-25,30(35)38-23(7)28(33)36-22(5)6)39-29(34)24(8)37-27(32)21(3)4/h9-10,13-14,17-18,21-26H,1-2,11-12,15-16,19-20H2,3-8H3/b14-13+,18-17+/t23?,24?,25?,26?,31-/m1/s1.
What are the key properties of (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate?
(1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate has a molecular weight of 546.70 g/mol, XLogP of 5.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-propan-2-yloxypropan-2-yl) (1R)-4-[(1E,5E)-deca-1,5,9-trienyl]-2-ethenyl-1-[2-(2-methylpropanoyloxy)propanoyloxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 58003187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).