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

C24H28O10 — CID 71658179

IUPACtetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2O[C@H]1C1C2C2C1[C@H]1O[C@@H]2C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C24H28O10/c1-5-29-21(25)13-14(22(26)30-6-2)18-10-9(17(13)33-18)11-12(10)20-16(24(28)32-8-4)15(19(11)34-20)23(27)31-7-3/h9-12,17-20H,5-8H2,1-4H3/t9?,10?,11?,12?,17-,18+,19+,20-
InChIKeyQETUNMLCQCYEOI-RFMFJXAZSA-N
MW476.48 g/mol
LogP0.87
Rot. Bonds8

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

tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate (PubChem CID 71658179) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
PubChem CID71658179
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Nametetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2O[C@H]1C1C2C2C1[C@H]1O[C@@H]2C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C24H28O10/c1-5-29-21(25)13-14(22(26)30-6-2)18-10-9(17(13)33-18)11-12(10)20-16(24(28)32-8-4)15(19(11)34-20)23(27)31-7-3/h9-12,17-20H,5-8H2,1-4H3/t9?,10?,11?,12?,17-,18+,19+,20-
InChIKeyQETUNMLCQCYEOI-RFMFJXAZSA-N
XLogP0.87
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetraethyl (1S,4R,7S,10R)-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 tetraethyl (1S,4R,7S,10R)-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 tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate (CID 71658179) is tetraethyl (1S,4R,7S,10R)-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 tetraethyl (1S,4R,7S,10R)-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 tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H]2O[C@H]1C1C2C2C1[C@H]1O[C@@H]2C(C(=O)OCC)=C1C(=O)OCC.
What is the InChIKey of tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate?
The InChIKey is QETUNMLCQCYEOI-RFMFJXAZSA-N. The full InChI is InChI=1S/C24H28O10/c1-5-29-21(25)13-14(22(26)30-6-2)18-10-9(17(13)33-18)11-12(10)20-16(24(28)32-8-4)15(19(11)34-20)23(27)31-7-3/h9-12,17-20H,5-8H2,1-4H3/t9?,10?,11?,12?,17-,18+,19+,20-.
What are the key properties of tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate?
tetraethyl (1S,4R,7S,10R)-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 476.48 g/mol, XLogP of 0.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (1S,4R,7S,10R)-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 71658179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).