[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C24H36O6 — CID 11983866

IUPAC[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@]1(OC(=O)C(C)(C)C)C(=O)C=C(COC(=O)C(C)(C)C)O[C@H]1C1CCCC1
InChIInChI=1S/C24H36O6/c1-8-13-24(30-21(27)23(5,6)7)18(25)14-17(15-28-20(26)22(2,3)4)29-19(24)16-11-9-10-12-16/h8,14,16,19H,1,9-13,15H2,2-7H3/t19-,24-/m0/s1
InChIKeyONQPSCXBPFBIIQ-CYFREDJKSA-N
MW420.55 g/mol
LogP4.52
Rot. Bonds6

About [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11983866) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID11983866
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@]1(OC(=O)C(C)(C)C)C(=O)C=C(COC(=O)C(C)(C)C)O[C@H]1C1CCCC1
InChIInChI=1S/C24H36O6/c1-8-13-24(30-21(27)23(5,6)7)18(25)14-17(15-28-20(26)22(2,3)4)29-19(24)16-11-9-10-12-16/h8,14,16,19H,1,9-13,15H2,2-7H3/t19-,24-/m0/s1
InChIKeyONQPSCXBPFBIIQ-CYFREDJKSA-N
XLogP4.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
2,2-Dimethyl-tetradecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089181
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
CID 168295244
4,6-diacetylhygrophorone A
CID 139585082
Deflectin 2b
CID 49864151
4,6-di-O-acetyl hygrophorone A12
CID 11176934
4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
4-O-Acetyl hygrophorone D12
CID 21577361
4-O-acetyl hygrophorone D14
CID 69813863
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 11983866) is [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is C=CC[C@]1(OC(=O)C(C)(C)C)C(=O)C=C(COC(=O)C(C)(C)C)O[C@H]1C1CCCC1.
What is the InChIKey of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ONQPSCXBPFBIIQ-CYFREDJKSA-N. The full InChI is InChI=1S/C24H36O6/c1-8-13-24(30-21(27)23(5,6)7)18(25)14-17(15-28-20(26)22(2,3)4)29-19(24)16-11-9-10-12-16/h8,14,16,19H,1,9-13,15H2,2-7H3/t19-,24-/m0/s1.
What are the key properties of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 420.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11983866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).