methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate

C26H34O6 — CID 59086368

IUPACmethyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate
SMILESCCOC1=CC2=CC(C(=O)OC)C3C4CC[C@@]5(CCC(=O)O5)[C@@]4(C)C[C@@H]4O[C@@]34[C@@]2(C)CC1
InChIInChI=1S/C26H34O6/c1-5-30-16-6-9-23(2)15(12-16)13-17(22(28)29-4)21-18-7-10-25(11-8-20(27)32-25)24(18,3)14-19-26(21,23)31-19/h12-13,17-19,21H,5-11,14H2,1-4H3/t17?,18?,19-,21?,23-,24-,25+,26+/m0/s1
InChIKeyINWWTKGASDSCKP-PGXCDROISA-N
MW442.55 g/mol
LogP4.09
Rot. Bonds3

About methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate

methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate (PubChem CID 59086368) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate
PubChem CID59086368
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Namemethyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate
SMILESCCOC1=CC2=CC(C(=O)OC)C3C4CC[C@@]5(CCC(=O)O5)[C@@]4(C)C[C@@H]4O[C@@]34[C@@]2(C)CC1
InChIInChI=1S/C26H34O6/c1-5-30-16-6-9-23(2)15(12-16)13-17(22(28)29-4)21-18-7-10-25(11-8-20(27)32-25)24(18,3)14-19-26(21,23)31-19/h12-13,17-19,21H,5-11,14H2,1-4H3/t17?,18?,19-,21?,23-,24-,25+,26+/m0/s1
InChIKeyINWWTKGASDSCKP-PGXCDROISA-N
XLogP4.09
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate with MolForge

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Related Compounds

methyl (2S,9R,10R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-carboxylate
CID 91216868
methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
methyl 2-[(1R,2S,9R,14R,15S,17R)-5-(2-hydroxyethyl)-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-yl]acetate
CID 89301497
CID 58834251
CID 58834251
methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
CID 89374453
methyl (1R,9R,14R,17R)-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 163767611
(2S,14R,15S,17S)-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 22833809
methyl 3-[(1R,2S,9R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-yl]prop-2-enoate
CID 90775511
(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
CID 59067657
(1R,2S,9R,14R,15S,17R)-N-methoxy-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 89372582

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate?
The IUPAC name of methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate (CID 59086368) is methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate.
What is the SMILES notation for methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate?
The canonical SMILES for methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate is CCOC1=CC2=CC(C(=O)OC)C3C4CC[C@@]5(CCC(=O)O5)[C@@]4(C)C[C@@H]4O[C@@]34[C@@]2(C)CC1.
What is the InChIKey of methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate?
The InChIKey is INWWTKGASDSCKP-PGXCDROISA-N. The full InChI is InChI=1S/C26H34O6/c1-5-30-16-6-9-23(2)15(12-16)13-17(22(28)29-4)21-18-7-10-25(11-8-20(27)32-25)24(18,3)14-19-26(21,23)31-19/h12-13,17-19,21H,5-11,14H2,1-4H3/t17?,18?,19-,21?,23-,24-,25+,26+/m0/s1.
What are the key properties of methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate?
methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate is sourced from PubChem (CID 59086368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).