(3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one

C37H61IO7Si — CID 53494213

IUPAC(3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one
SMILESCOCO[C@@H]1/C=C/[C@H](OCOC)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C=C/C=C(\C)C[C@H]([C@H](C)/C=C(C)/C=C/I)OC(=O)/C=C/CCC1
InChIInChI=1S/C37H61IO7Si/c1-29-17-13-11-15-19-34(45-46(9,10)37(4,5)6)33(43-28-41-8)22-21-32(42-27-40-7)18-14-12-16-20-36(39)44-35(26-29)31(3)25-30(2)23-24-38/h11,13,16-17,20-25,31-35H,12,14-15,18-19,26-28H2,1-10H3/b13-11+,20-16+,22-21+,24-23+,29-17+,30-25+/t31-,32+,33+,34+,35-/m1/s1
InChIKeyQHECATMRAKOERW-KMOYATLDSA-N
MW772.88 g/mol
LogP9.77
Rot. Bonds11

About (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one

(3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one (PubChem CID 53494213) has the molecular formula C37H61IO7Si and a molecular weight of 772.88 g/mol. Its IUPAC name is (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one.

Molecular Properties

Compound Name(3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one
PubChem CID53494213
Molecular FormulaC37H61IO7Si
Molecular Weight772.88 g/mol
Exact Mass772.32
IUPAC Name(3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one
SMILESCOCO[C@@H]1/C=C/[C@H](OCOC)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C=C/C=C(\C)C[C@H]([C@H](C)/C=C(C)/C=C/I)OC(=O)/C=C/CCC1
InChIInChI=1S/C37H61IO7Si/c1-29-17-13-11-15-19-34(45-46(9,10)37(4,5)6)33(43-28-41-8)22-21-32(42-27-40-7)18-14-12-16-20-36(39)44-35(26-29)31(3)25-30(2)23-24-38/h11,13,16-17,20-25,31-35H,12,14-15,18-19,26-28H2,1-10H3/b13-11+,20-16+,22-21+,24-23+,29-17+,30-25+/t31-,32+,33+,34+,35-/m1/s1
InChIKeyQHECATMRAKOERW-KMOYATLDSA-N
XLogP9.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.88
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?
The IUPAC name of (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one (CID 53494213) is (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one.
What is the SMILES notation for (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?
The canonical SMILES for (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one is COCO[C@@H]1/C=C/[C@H](OCOC)[C@@H](O[Si](C)(C)C(C)(C)C)CC/C=C/C=C(\C)C[C@H]([C@H](C)/C=C(C)/C=C/I)OC(=O)/C=C/CCC1.
What is the InChIKey of (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?
The InChIKey is QHECATMRAKOERW-KMOYATLDSA-N. The full InChI is InChI=1S/C37H61IO7Si/c1-29-17-13-11-15-19-34(45-46(9,10)37(4,5)6)33(43-28-41-8)22-21-32(42-27-40-7)18-14-12-16-20-36(39)44-35(26-29)31(3)25-30(2)23-24-38/h11,13,16-17,20-25,31-35H,12,14-15,18-19,26-28H2,1-10H3/b13-11+,20-16+,22-21+,24-23+,29-17+,30-25+/t31-,32+,33+,34+,35-/m1/s1.
What are the key properties of (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?
(3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one has a molecular weight of 772.88 g/mol, XLogP of 9.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8S,9E,11S,12S,15E,17E,20R)-12-[tert-butyl(dimethyl)silyl]oxy-20-[(2R,3E,5E)-6-iodo-4-methylhexa-3,5-dien-2-yl]-8,11-bis(methoxymethoxy)-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one is sourced from PubChem (CID 53494213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).