(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one

C26H43IO6Si — CID 25135414

IUPAC(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@]1(CCO)OC(C)(C)O[C@@H]1C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43IO6Si/c1-9-19-10-11-23(29)30-21(19)12-14-26(15-17-28)22(31-25(5,6)33-26)18-20(13-16-27)32-34(7,8)24(2,3)4/h10-14,16,19-22,28H,9,15,17-18H2,1-8H3/b14-12+,16-13-/t19-,20-,21-,22+,26-/m0/s1
InChIKeySSISGNUCMWZKSZ-NELRVDJTSA-N
MW606.61 g/mol
LogP6.05
Rot. Bonds10

About (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 25135414) has the molecular formula C26H43IO6Si and a molecular weight of 606.61 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID25135414
Molecular FormulaC26H43IO6Si
Molecular Weight606.61 g/mol
Exact Mass606.19
IUPAC Name(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@]1(CCO)OC(C)(C)O[C@@H]1C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43IO6Si/c1-9-19-10-11-23(29)30-21(19)12-14-26(15-17-28)22(31-25(5,6)33-26)18-20(13-16-27)32-34(7,8)24(2,3)4/h10-14,16,19-22,28H,9,15,17-18H2,1-8H3/b14-12+,16-13-/t19-,20-,21-,22+,26-/m0/s1
InChIKeySSISGNUCMWZKSZ-NELRVDJTSA-N
XLogP6.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832155
2-[(1E,3R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832156
2-[(1E,3R,7E)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832157
(2R)-2-[(E)-2-[(4S,5R)-5-(2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 134931039
(2R)-2-[(E)-2-[(4R,5R)-5-(2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 134931575
(2R)-2-[(E)-2-[(5R)-5-[(2R)-2-hydroxy-4-trimethylsilylbut-3-ynyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 134939189
methyl (E,5S,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 168193760
(2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 11157068
methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 11177477
(2R)-2-[(E)-2-[(4R,5R)-5-[(2R)-2-hydroxy-4-trimethylsilylbut-3-ynyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 11268951
methyl (Z,5S,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 11350524
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11354078

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one (CID 25135414) is (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one is CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@]1(CCO)OC(C)(C)O[C@@H]1C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is SSISGNUCMWZKSZ-NELRVDJTSA-N. The full InChI is InChI=1S/C26H43IO6Si/c1-9-19-10-11-23(29)30-21(19)12-14-26(15-17-28)22(31-25(5,6)33-26)18-20(13-16-27)32-34(7,8)24(2,3)4/h10-14,16,19-22,28H,9,15,17-18H2,1-8H3/b14-12+,16-13-/t19-,20-,21-,22+,26-/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 606.61 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 25135414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).