ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate

C17H24O5 — CID 135018402

IUPACethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
SMILESCCOC(=O)C1CC23CC4(C[C@]2(C)CC[C@H]3C1=O)OCCO4
InChIInChI=1S/C17H24O5/c1-3-20-14(19)11-8-16-10-17(21-6-7-22-17)9-15(16,2)5-4-12(16)13(11)18/h11-12H,3-10H2,1-2H3/t11?,12-,15-,16?/m0/s1
InChIKeyVPZKPGHJEZZISU-IAWSLSPSSA-N
MW308.37 g/mol
LogP2.08
Rot. Bonds2

About ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate

ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate (PubChem CID 135018402) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
PubChem CID135018402
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
SMILESCCOC(=O)C1CC23CC4(C[C@]2(C)CC[C@H]3C1=O)OCCO4
InChIInChI=1S/C17H24O5/c1-3-20-14(19)11-8-16-10-17(21-6-7-22-17)9-15(16,2)5-4-12(16)13(11)18/h11-12H,3-10H2,1-2H3/t11?,12-,15-,16?/m0/s1
InChIKeyVPZKPGHJEZZISU-IAWSLSPSSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate with MolForge

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Related Compounds

1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
CID 101453915
[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate
CID 102046095
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
(9'S,12'R)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
CID 154719981
(1'R,4'R,9'R,12'S)-4',12'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[7.6.0.01,12.04,9]pentadecane]-8'-one
CID 168336315
Tricyclo[6.3.0.0(2,6)]undecan-10-one, 3-[(2-methoxyethoxy)methoxy]-2-methyl-
CID 560622
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-
CID 560626
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,11-dimethyl-
CID 560628
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxy ethoxy)methoxy]-5-methyl-
CID 560630
ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 10356213
methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
CID 13038018

Frequently Asked Questions

What is the IUPAC name of ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate?
The IUPAC name of ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate (CID 135018402) is ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate.
What is the SMILES notation for ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate?
The canonical SMILES for ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate is CCOC(=O)C1CC23CC4(C[C@]2(C)CC[C@H]3C1=O)OCCO4.
What is the InChIKey of ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate?
The InChIKey is VPZKPGHJEZZISU-IAWSLSPSSA-N. The full InChI is InChI=1S/C17H24O5/c1-3-20-14(19)11-8-16-10-17(21-6-7-22-17)9-15(16,2)5-4-12(16)13(11)18/h11-12H,3-10H2,1-2H3/t11?,12-,15-,16?/m0/s1.
What are the key properties of ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate?
ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate is sourced from PubChem (CID 135018402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).