methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate

C16H22O3 — CID 102445750

IUPACmethyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C2CO[C@@H](C3CCCCC3)[C@@H]12
InChIInChI=1S/C16H22O3/c1-10-8-12(16(17)18-2)13-9-19-15(14(10)13)11-6-4-3-5-7-11/h11,14-15H,1,3-9H2,2H3/t14-,15-/m0/s1
InChIKeyRGAKXCNYYHXJSA-GJZGRUSLSA-N
MW262.35 g/mol
LogP3.01
Rot. Bonds2

About methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate

methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 102445750) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
PubChem CID102445750
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C2CO[C@@H](C3CCCCC3)[C@@H]12
InChIInChI=1S/C16H22O3/c1-10-8-12(16(17)18-2)13-9-19-15(14(10)13)11-6-4-3-5-7-11/h11,14-15H,1,3-9H2,2H3/t14-,15-/m0/s1
InChIKeyRGAKXCNYYHXJSA-GJZGRUSLSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.01
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 (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate (CID 102445750) is methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate is C=C1CC(C(=O)OC)=C2CO[C@@H](C3CCCCC3)[C@@H]12.
What is the InChIKey of methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is RGAKXCNYYHXJSA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-8-12(16(17)18-2)13-9-19-15(14(10)13)11-6-4-3-5-7-11/h11,14-15H,1,3-9H2,2H3/t14-,15-/m0/s1.
What are the key properties of methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate?
methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS)-3-cyclohexyl-4-methylidene-1,3,3a,5-tetrahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 102445750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).