methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate

C14H18O4 — CID 10753180

IUPACmethyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate
SMILESCOC(=O)[C@]12CC3(CC3)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C14H18O4/c1-17-12(16)14-7-13(2-3-13)5-8(14)4-9-10(14)6-18-11(9)15/h8-10H,2-7H2,1H3/t8-,9+,10+,14-/m1/s1
InChIKeyDOYDWRJLLKLXST-MAGOMRGPSA-N
MW250.29 g/mol
LogP1.53
Rot. Bonds1

About methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate

methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate (PubChem CID 10753180) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate
PubChem CID10753180
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate
SMILESCOC(=O)[C@]12CC3(CC3)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C14H18O4/c1-17-12(16)14-7-13(2-3-13)5-8(14)4-9-10(14)6-18-11(9)15/h8-10H,2-7H2,1H3/t8-,9+,10+,14-/m1/s1
InChIKeyDOYDWRJLLKLXST-MAGOMRGPSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate?
The IUPAC name of methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate (CID 10753180) is methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate.
What is the SMILES notation for methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate?
The canonical SMILES for methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate is COC(=O)[C@]12CC3(CC3)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12.
What is the InChIKey of methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate?
The InChIKey is DOYDWRJLLKLXST-MAGOMRGPSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-12(16)14-7-13(2-3-13)5-8(14)4-9-10(14)6-18-11(9)15/h8-10H,2-7H2,1H3/t8-,9+,10+,14-/m1/s1.
What are the key properties of methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate?
methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate is sourced from PubChem (CID 10753180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).