ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate

C22H28O5 — CID 118291218

IUPACethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate
SMILESCCOC(=O)c1ccc([C@]23CCC4(OCCO4)[C@@H](C)[C@@H]2CCCC3=O)cc1
InChIInChI=1S/C22H28O5/c1-3-25-20(24)16-7-9-17(10-8-16)21-11-12-22(26-13-14-27-22)15(2)18(21)5-4-6-19(21)23/h7-10,15,18H,3-6,11-14H2,1-2H3/t15-,18-,21+/m0/s1
InChIKeyZKWJBCNXLNRHGF-UQASEVPWSA-N
MW372.46 g/mol
LogP3.64
Rot. Bonds3

About ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate

ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate (PubChem CID 118291218) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate
PubChem CID118291218
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Nameethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate
SMILESCCOC(=O)c1ccc([C@]23CCC4(OCCO4)[C@@H](C)[C@@H]2CCCC3=O)cc1
InChIInChI=1S/C22H28O5/c1-3-25-20(24)16-7-9-17(10-8-16)21-11-12-22(26-13-14-27-22)15(2)18(21)5-4-6-19(21)23/h7-10,15,18H,3-6,11-14H2,1-2H3/t15-,18-,21+/m0/s1
InChIKeyZKWJBCNXLNRHGF-UQASEVPWSA-N
XLogP3.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate?
The IUPAC name of ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate (CID 118291218) is ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate?
The canonical SMILES for ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate is CCOC(=O)c1ccc([C@]23CCC4(OCCO4)[C@@H](C)[C@@H]2CCCC3=O)cc1.
What is the InChIKey of ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate?
The InChIKey is ZKWJBCNXLNRHGF-UQASEVPWSA-N. The full InChI is InChI=1S/C22H28O5/c1-3-25-20(24)16-7-9-17(10-8-16)21-11-12-22(26-13-14-27-22)15(2)18(21)5-4-6-19(21)23/h7-10,15,18H,3-6,11-14H2,1-2H3/t15-,18-,21+/m0/s1.
What are the key properties of ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate?
ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate has a molecular weight of 372.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate is sourced from PubChem (CID 118291218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).