(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid

C21H26O7 — CID 102586055

IUPAC(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid
SMILESCOC(=O)/C(=C\C1=C(C(=O)O)[C@@]23CCCC(C)(C)[C@@H]2[C@H](OC3=O)C1=O)C(C)C
InChIInChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-/t15-,16+,21+/m1/s1
InChIKeyCAXSJVGHYYBJKT-GVXCCEMESA-N
MW390.43 g/mol
LogP2.44
Rot. Bonds4

About (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid

(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid (PubChem CID 102586055) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid
PubChem CID102586055
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid
SMILESCOC(=O)/C(=C\C1=C(C(=O)O)[C@@]23CCCC(C)(C)[C@@H]2[C@H](OC3=O)C1=O)C(C)C
InChIInChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-/t15-,16+,21+/m1/s1
InChIKeyCAXSJVGHYYBJKT-GVXCCEMESA-N
XLogP2.44
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid?
The IUPAC name of (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid (CID 102586055) is (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid.
What is the SMILES notation for (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid?
The canonical SMILES for (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid is COC(=O)/C(=C\C1=C(C(=O)O)[C@@]23CCCC(C)(C)[C@@H]2[C@H](OC3=O)C1=O)C(C)C.
What is the InChIKey of (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid?
The InChIKey is CAXSJVGHYYBJKT-GVXCCEMESA-N. The full InChI is InChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-/t15-,16+,21+/m1/s1.
What are the key properties of (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid?
(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid has a molecular weight of 390.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid is sourced from PubChem (CID 102586055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).