(1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

C21H30O5 — CID 101270563

IUPAC(1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
SMILESCO[C@H]1OC[C@@H]2[C@@]1(C)CCC[C@]21COC(=O)[C@@]23C[C@@H](CC[C@H]21)[C@@H](C)C3=O
InChIInChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-17(23)21(14,9-13)16(12)22)8-4-7-19(2)15(20)10-25-18(19)24-3/h12-15,18H,4-11H2,1-3H3/t12-,13-,14+,15-,18+,19-,20-,21+/m1/s1
InChIKeyWEMXUFWKWPYONE-ZKUZCIJMSA-N
MW362.47 g/mol
LogP2.96
Rot. Bonds1

About (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

(1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione (PubChem CID 101270563) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione.

Molecular Properties

Compound Name(1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
PubChem CID101270563
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
SMILESCO[C@H]1OC[C@@H]2[C@@]1(C)CCC[C@]21COC(=O)[C@@]23C[C@@H](CC[C@H]21)[C@@H](C)C3=O
InChIInChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-17(23)21(14,9-13)16(12)22)8-4-7-19(2)15(20)10-25-18(19)24-3/h12-15,18H,4-11H2,1-3H3/t12-,13-,14+,15-,18+,19-,20-,21+/m1/s1
InChIKeyWEMXUFWKWPYONE-ZKUZCIJMSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione with MolForge

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Related Compounds

(1S,5S)-2',2',10-trimethyl-2,5',11-trioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-3-ene]-1'-carbaldehyde
CID 146157825
(1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione
CID 101079462
(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione
CID 10066205
(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione
CID 12067306
(1R,4R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162879066
(1S,4S,6S,8R,9R,13S,16S,17R)-6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127033180
2-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162936021
methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 100994861
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
CID 163019708

Frequently Asked Questions

What is the IUPAC name of (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione?
The IUPAC name of (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione (CID 101270563) is (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione.
What is the SMILES notation for (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione?
The canonical SMILES for (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione is CO[C@H]1OC[C@@H]2[C@@]1(C)CCC[C@]21COC(=O)[C@@]23C[C@@H](CC[C@H]21)[C@@H](C)C3=O.
What is the InChIKey of (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione?
The InChIKey is WEMXUFWKWPYONE-ZKUZCIJMSA-N. The full InChI is InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-17(23)21(14,9-13)16(12)22)8-4-7-19(2)15(20)10-25-18(19)24-3/h12-15,18H,4-11H2,1-3H3/t12-,13-,14+,15-,18+,19-,20-,21+/m1/s1.
What are the key properties of (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione?
(1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione has a molecular weight of 362.47 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione is sourced from PubChem (CID 101270563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).