methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate

C14H20O4 — CID 122182498

IUPACmethyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
SMILESCOC(=O)CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C
InChIInChI=1S/C14H20O4/c1-8-6-12-11(9(2)14(16)18-12)5-4-10(8)7-13(15)17-3/h4,8-9,11-12H,5-7H2,1-3H3/t8-,9-,11+,12-/m0/s1
InChIKeyFIJYMUJSBPMMPJ-XPXLGCRWSA-N
MW252.31 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate

methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate (PubChem CID 122182498) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
PubChem CID122182498
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
SMILESCOC(=O)CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C
InChIInChI=1S/C14H20O4/c1-8-6-12-11(9(2)14(16)18-12)5-4-10(8)7-13(15)17-3/h4,8-9,11-12H,5-7H2,1-3H3/t8-,9-,11+,12-/m0/s1
InChIKeyFIJYMUJSBPMMPJ-XPXLGCRWSA-N
XLogP2.08
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 ≤ 52.08
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-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate?
The IUPAC name of methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate (CID 122182498) is methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate?
The canonical SMILES for methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate is COC(=O)CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C.
What is the InChIKey of methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate?
The InChIKey is FIJYMUJSBPMMPJ-XPXLGCRWSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-6-12-11(9(2)14(16)18-12)5-4-10(8)7-13(15)17-3/h4,8-9,11-12H,5-7H2,1-3H3/t8-,9-,11+,12-/m0/s1.
What are the key properties of methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate?
methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate is sourced from PubChem (CID 122182498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).