methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene

C21H28O3 — CID 169001036

IUPACmethyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene
SMILESC=CCC1CCC2(C)OCC=C(C(=O)OC)C12.Cc1ccccc1
InChIInChI=1S/C14H20O3.C7H8/c1-4-5-10-6-8-14(2)12(10)11(7-9-17-14)13(15)16-3;1-7-5-3-2-4-6-7/h4,7,10,12H,1,5-6,8-9H2,2-3H3;2-6H,1H3
InChIKeyKEJDQFJDSGHHAO-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.47
Rot. Bonds3

About methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene

methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene (PubChem CID 169001036) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene.

Molecular Properties

Compound Namemethyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene
PubChem CID169001036
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene
SMILESC=CCC1CCC2(C)OCC=C(C(=O)OC)C12.Cc1ccccc1
InChIInChI=1S/C14H20O3.C7H8/c1-4-5-10-6-8-14(2)12(10)11(7-9-17-14)13(15)16-3;1-7-5-3-2-4-6-7/h4,7,10,12H,1,5-6,8-9H2,2-3H3;2-6H,1H3
InChIKeyKEJDQFJDSGHHAO-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene?
The IUPAC name of methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene (CID 169001036) is methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene.
What is the SMILES notation for methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene?
The canonical SMILES for methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene is C=CCC1CCC2(C)OCC=C(C(=O)OC)C12.Cc1ccccc1.
What is the InChIKey of methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene?
The InChIKey is KEJDQFJDSGHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C7H8/c1-4-5-10-6-8-14(2)12(10)11(7-9-17-14)13(15)16-3;1-7-5-3-2-4-6-7/h4,7,10,12H,1,5-6,8-9H2,2-3H3;2-6H,1H3.
What are the key properties of methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene?
methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene has a molecular weight of 328.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7a-methyl-5-prop-2-enyl-4a,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-carboxylate;toluene is sourced from PubChem (CID 169001036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).