[(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate

C32H53IO8Si — CID 138977541

IUPAC[(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)C(O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12)/C(C)=C/I
InChIInChI=1S/C32H53IO8Si/c1-14-16-23(41-42(12,13)31(7,8)9)20(5)17-22(15-2)24(21(6)18-33)36-29-26-25(37-30(35)38-26)27(32(10,11)40-29)39-28(34)19(3)4/h14,17-19,22-27,29H,1,15-16H2,2-13H3/b20-17+,21-18+/t22-,23-,24?,25+,26-,27-,29+/m0/s1
InChIKeyWYFFKMOWILXMJU-ZNDRZKMNSA-N
MW720.76 g/mol
LogP8.26
Rot. Bonds13

About [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate

[(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate (PubChem CID 138977541) has the molecular formula C32H53IO8Si and a molecular weight of 720.76 g/mol. Its IUPAC name is [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
PubChem CID138977541
Molecular FormulaC32H53IO8Si
Molecular Weight720.76 g/mol
Exact Mass720.26
IUPAC Name[(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)C(O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12)/C(C)=C/I
InChIInChI=1S/C32H53IO8Si/c1-14-16-23(41-42(12,13)31(7,8)9)20(5)17-22(15-2)24(21(6)18-33)36-29-26-25(37-30(35)38-26)27(32(10,11)40-29)39-28(34)19(3)4/h14,17-19,22-27,29H,1,15-16H2,2-13H3/b20-17+,21-18+/t22-,23-,24?,25+,26-,27-,29+/m0/s1
InChIKeyWYFFKMOWILXMJU-ZNDRZKMNSA-N
XLogP8.26
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.76
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 122228004
[(3aS,4R,7S,7aS)-4-[(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
CID 122228005
[(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
CID 134953255
[(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4S,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 138976450
[(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
CID 138976451
[(2R,3S,5E,7E,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 138977542
[(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 10952508
[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 10974419
[(1S,6S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
CID 11186867
[(1S,4aR,5S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
CID 16104855
[(1S,4aR,5S,7aS)-5-acetyloxy-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
CID 16104856
[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 16104857

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
The IUPAC name of [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate (CID 138977541) is [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)C(O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12)/C(C)=C/I.
What is the InChIKey of [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
The InChIKey is WYFFKMOWILXMJU-ZNDRZKMNSA-N. The full InChI is InChI=1S/C32H53IO8Si/c1-14-16-23(41-42(12,13)31(7,8)9)20(5)17-22(15-2)24(21(6)18-33)36-29-26-25(37-30(35)38-26)27(32(10,11)40-29)39-28(34)19(3)4/h14,17-19,22-27,29H,1,15-16H2,2-13H3/b20-17+,21-18+/t22-,23-,24?,25+,26-,27-,29+/m0/s1.
What are the key properties of [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
[(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate has a molecular weight of 720.76 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S,7aS)-4-[(1E,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-yl]oxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate is sourced from PubChem (CID 138977541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).