tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate

C22H24O10 — CID 71658181

IUPACtetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)O[C@H]1[C@H]1[C@@H]3[C@H]([C@H]12)[C@]1(C)O[C@H]3C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H24O10/c1-21-11-7(15(31-21)9(17(23)27-3)13(21)19(25)29-5)8-12(11)22(2)14(20(26)30-6)10(16(8)32-22)18(24)28-4/h7-8,11-12,15-16H,1-6H3/t7-,8+,11-,12+,15-,16+,21+,22-
InChIKeyKVDHFQHMVBTUKV-WWYXYANZSA-N
MW448.42 g/mol
LogP0.09
Rot. Bonds4

About tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate

tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate (PubChem CID 71658181) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
PubChem CID71658181
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Nametetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)O[C@H]1[C@H]1[C@@H]3[C@H]([C@H]12)[C@]1(C)O[C@H]3C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H24O10/c1-21-11-7(15(31-21)9(17(23)27-3)13(21)19(25)29-5)8-12(11)22(2)14(20(26)30-6)10(16(8)32-22)18(24)28-4/h7-8,11-12,15-16H,1-6H3/t7-,8+,11-,12+,15-,16+,21+,22-
InChIKeyKVDHFQHMVBTUKV-WWYXYANZSA-N
XLogP0.09
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate?
The IUPAC name of tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate (CID 71658181) is tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(C)O[C@H]1[C@H]1[C@@H]3[C@H]([C@H]12)[C@]1(C)O[C@H]3C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate?
The InChIKey is KVDHFQHMVBTUKV-WWYXYANZSA-N. The full InChI is InChI=1S/C22H24O10/c1-21-11-7(15(31-21)9(17(23)27-3)13(21)19(25)29-5)8-12(11)22(2)14(20(26)30-6)10(16(8)32-22)18(24)28-4/h7-8,11-12,15-16H,1-6H3/t7-,8+,11-,12+,15-,16+,21+,22-.
What are the key properties of tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate?
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate has a molecular weight of 448.42 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate is sourced from PubChem (CID 71658181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).