methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

C14H20O4 — CID 89186997

IUPACmethyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1[C@H](CC(=O)OC)[C@@H](C)C2(C)C(=O)OCC12C
InChIInChI=1S/C14H20O4/c1-8-10(6-11(15)17-5)9(2)14(4)12(16)18-7-13(8,14)3/h9-10H,1,6-7H2,2-5H3/t9-,10+,13?,14?/m1/s1
InChIKeyYPJPQARETYRVBO-JZNMGUDDSA-N
MW252.31 g/mol
LogP1.94
Rot. Bonds2

About methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (PubChem CID 89186997) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
PubChem CID89186997
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1[C@H](CC(=O)OC)[C@@H](C)C2(C)C(=O)OCC12C
InChIInChI=1S/C14H20O4/c1-8-10(6-11(15)17-5)9(2)14(4)12(16)18-7-13(8,14)3/h9-10H,1,6-7H2,2-5H3/t9-,10+,13?,14?/m1/s1
InChIKeyYPJPQARETYRVBO-JZNMGUDDSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The IUPAC name of methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (CID 89186997) is methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is C=C1[C@H](CC(=O)OC)[C@@H](C)C2(C)C(=O)OCC12C.
What is the InChIKey of methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The InChIKey is YPJPQARETYRVBO-JZNMGUDDSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-10(6-11(15)17-5)9(2)14(4)12(16)18-7-13(8,14)3/h9-10H,1,6-7H2,2-5H3/t9-,10+,13?,14?/m1/s1.
What are the key properties of methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is sourced from PubChem (CID 89186997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).