tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate

C26H34O10 — CID 92975608

IUPACtetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C23CCCC/C=C\CCCCC12[C@@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC
InChIInChI=1S/C26H34O10/c1-33-21(29)15-19(27)16(22(30)34-2)26-14-12-10-8-6-5-7-9-11-13-25(15,26)17(23(31)35-3)20(28)18(26)24(32)36-4/h5-6,15-18H,7-14H2,1-4H3/b6-5-/t15-,16-,17-,18+,25?,26?/m1/s1
InChIKeyBYXGTOLZSAQYLZ-QESYHYQBSA-N
MW506.55 g/mol
LogP1.97
Rot. Bonds4

About tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate

tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate (PubChem CID 92975608) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate
PubChem CID92975608
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Nametetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C23CCCC/C=C\CCCCC12[C@@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC
InChIInChI=1S/C26H34O10/c1-33-21(29)15-19(27)16(22(30)34-2)26-14-12-10-8-6-5-7-9-11-13-25(15,26)17(23(31)35-3)20(28)18(26)24(32)36-4/h5-6,15-18H,7-14H2,1-4H3/b6-5-/t15-,16-,17-,18+,25?,26?/m1/s1
InChIKeyBYXGTOLZSAQYLZ-QESYHYQBSA-N
XLogP1.97
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate?
The IUPAC name of tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate (CID 92975608) is tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate.
What is the SMILES notation for tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate?
The canonical SMILES for tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate is COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C23CCCC/C=C\CCCCC12[C@@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC.
What is the InChIKey of tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate?
The InChIKey is BYXGTOLZSAQYLZ-QESYHYQBSA-N. The full InChI is InChI=1S/C26H34O10/c1-33-21(29)15-19(27)16(22(30)34-2)26-14-12-10-8-6-5-7-9-11-13-25(15,26)17(23(31)35-3)20(28)18(26)24(32)36-4/h5-6,15-18H,7-14H2,1-4H3/b6-5-/t15-,16-,17-,18+,25?,26?/m1/s1.
What are the key properties of tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate?
tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate has a molecular weight of 506.55 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate is sourced from PubChem (CID 92975608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).