tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate

C24H24O10 — CID 14292525

IUPACtetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate
SMILESCOC(=O)C1=C2CC[C@@H]3[C@H]2[C@](C(=O)OC)(C1=O)[C@@H]1CCC2=C(C(=O)OC)C(=O)[C@@]3(C(=O)OC)[C@@H]21
InChIInChI=1S/C24H24O10/c1-31-19(27)13-9-5-7-11-15(9)23(17(13)25,21(29)33-3)12-8-6-10-14(20(28)32-2)18(26)24(11,16(10)12)22(30)34-4/h11-12,15-16H,5-8H2,1-4H3/t11-,12-,15+,16+,23+,24+/m1/s1
InChIKeyOVTCVGDXODBSGV-SLWWZUEGSA-N
MW472.45 g/mol
LogP0.48
Rot. Bonds4

About tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate

tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate (PubChem CID 14292525) has the molecular formula C24H24O10 and a molecular weight of 472.45 g/mol. Its IUPAC name is tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate
PubChem CID14292525
Molecular FormulaC24H24O10
Molecular Weight472.45 g/mol
Exact Mass472.14
IUPAC Nametetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate
SMILESCOC(=O)C1=C2CC[C@@H]3[C@H]2[C@](C(=O)OC)(C1=O)[C@@H]1CCC2=C(C(=O)OC)C(=O)[C@@]3(C(=O)OC)[C@@H]21
InChIInChI=1S/C24H24O10/c1-31-19(27)13-9-5-7-11-15(9)23(17(13)25,21(29)33-3)12-8-6-10-14(20(28)32-2)18(26)24(11,16(10)12)22(30)34-4/h11-12,15-16H,5-8H2,1-4H3/t11-,12-,15+,16+,23+,24+/m1/s1
InChIKeyOVTCVGDXODBSGV-SLWWZUEGSA-N
XLogP0.48
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 50.48
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate?
The IUPAC name of tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate (CID 14292525) is tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate is COC(=O)C1=C2CC[C@@H]3[C@H]2[C@](C(=O)OC)(C1=O)[C@@H]1CCC2=C(C(=O)OC)C(=O)[C@@]3(C(=O)OC)[C@@H]21.
What is the InChIKey of tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate?
The InChIKey is OVTCVGDXODBSGV-SLWWZUEGSA-N. The full InChI is InChI=1S/C24H24O10/c1-31-19(27)13-9-5-7-11-15(9)23(17(13)25,21(29)33-3)12-8-6-10-14(20(28)32-2)18(26)24(11,16(10)12)22(30)34-4/h11-12,15-16H,5-8H2,1-4H3/t11-,12-,15+,16+,23+,24+/m1/s1.
What are the key properties of tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate?
tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate has a molecular weight of 472.45 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,2R,8S,9R,15R,16R)-7,14-dioxopentacyclo[7.5.1.12,5.012,15.08,16]hexadeca-5,12-diene-1,6,8,13-tetracarboxylate is sourced from PubChem (CID 14292525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).