(2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

C40H68O5Si2 — CID 90770306

IUPAC(2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESCC=C[C@H]1O[C@@H]([C@H](C=CC=C(C)C[C@@H](C)C=C(C)C=C[C@H]2CC=CC(=O)O2)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C40H68O5Si2/c1-16-19-34-32(5)36(45-47(14,15)40(9,10)11)28-37(43-34)35(44-46(12,13)39(6,7)8)22-17-20-29(2)26-31(4)27-30(3)24-25-33-21-18-23-38(41)42-33/h16-20,22-25,27,31-37H,21,26,28H2,1-15H3/t31-,32+,33-,34-,35+,36+,37-/m1/s1
InChIKeyVZELWOASOFEVIX-WHVGIHJGSA-N
MW685.15 g/mol
LogP11.04
Rot. Bonds13

About (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

(2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 90770306) has the molecular formula C40H68O5Si2 and a molecular weight of 685.15 g/mol. Its IUPAC name is (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID90770306
Molecular FormulaC40H68O5Si2
Molecular Weight685.15 g/mol
Exact Mass684.46
IUPAC Name(2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESCC=C[C@H]1O[C@@H]([C@H](C=CC=C(C)C[C@@H](C)C=C(C)C=C[C@H]2CC=CC(=O)O2)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C40H68O5Si2/c1-16-19-34-32(5)36(45-47(14,15)40(9,10)11)28-37(43-34)35(44-46(12,13)39(6,7)8)22-17-20-29(2)26-31(4)27-30(3)24-25-33-21-18-23-38(41)42-33/h16-20,22-25,27,31-37H,21,26,28H2,1-15H3/t31-,32+,33-,34-,35+,36+,37-/m1/s1
InChIKeyVZELWOASOFEVIX-WHVGIHJGSA-N
XLogP11.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.15
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(1R,3S,7S,8R,10S,12S,15Z,18R)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11468287
[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate
CID 11700830
(2R)-2-[(E,1R,2S,4R)-2,4,6-trimethyl-1-trimethylsilyloxyoct-6-enyl]-2H-furan-5-one
CID 11954682
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606800
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
CID 46872790
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10-dihydroxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 102167390
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
CID 134845729
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
CID 134952856
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 134982369
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one
CID 135016412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (CID 90770306) is (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is CC=C[C@H]1O[C@@H]([C@H](C=CC=C(C)C[C@@H](C)C=C(C)C=C[C@H]2CC=CC(=O)O2)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is VZELWOASOFEVIX-WHVGIHJGSA-N. The full InChI is InChI=1S/C40H68O5Si2/c1-16-19-34-32(5)36(45-47(14,15)40(9,10)11)28-37(43-34)35(44-46(12,13)39(6,7)8)22-17-20-29(2)26-31(4)27-30(3)24-25-33-21-18-23-38(41)42-33/h16-20,22-25,27,31-37H,21,26,28H2,1-15H3/t31-,32+,33-,34-,35+,36+,37-/m1/s1.
What are the key properties of (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 685.15 g/mol, XLogP of 11.04, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-11-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 90770306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).