methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate

C20H25IO6 — CID 71209531

IUPACmethyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate
SMILESCOC(=O)[C@]12C=CC(C3OC(C)(C)O[C@H]31)C1C2C=C(I)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H25IO6/c1-18(2)25-14-11(21)8-10-12(15(14)26-18)9-6-7-20(10,17(22)23-5)16-13(9)24-19(3,4)27-16/h6-10,12-16H,1-5H3/t9?,10?,12?,13?,14-,15+,16-,20+/m1/s1
InChIKeyPOOBKNAJDURHQA-UELICQNDSA-N
MW488.32 g/mol
LogP2.95
Rot. Bonds1

About methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate

methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate (PubChem CID 71209531) has the molecular formula C20H25IO6 and a molecular weight of 488.32 g/mol. Its IUPAC name is methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate
PubChem CID71209531
Molecular FormulaC20H25IO6
Molecular Weight488.32 g/mol
Exact Mass488.07
IUPAC Namemethyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate
SMILESCOC(=O)[C@]12C=CC(C3OC(C)(C)O[C@H]31)C1C2C=C(I)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H25IO6/c1-18(2)25-14-11(21)8-10-12(15(14)26-18)9-6-7-20(10,17(22)23-5)16-13(9)24-19(3,4)27-16/h6-10,12-16H,1-5H3/t9?,10?,12?,13?,14-,15+,16-,20+/m1/s1
InChIKeyPOOBKNAJDURHQA-UELICQNDSA-N
XLogP2.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate?
The IUPAC name of methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate (CID 71209531) is methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate.
What is the SMILES notation for methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate?
The canonical SMILES for methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate is COC(=O)[C@]12C=CC(C3OC(C)(C)O[C@H]31)C1C2C=C(I)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate?
The InChIKey is POOBKNAJDURHQA-UELICQNDSA-N. The full InChI is InChI=1S/C20H25IO6/c1-18(2)25-14-11(21)8-10-12(15(14)26-18)9-6-7-20(10,17(22)23-5)16-13(9)24-19(3,4)27-16/h6-10,12-16H,1-5H3/t9?,10?,12?,13?,14-,15+,16-,20+/m1/s1.
What are the key properties of methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate?
methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate has a molecular weight of 488.32 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7S,11S,12S)-8-iodo-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-11-carboxylate is sourced from PubChem (CID 71209531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).