methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate

C30H54O9Si — CID 10962981

IUPACmethyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate
SMILESCCC1(CC)O[C@@H]2[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3COC(CC)(CC)O3)O[C@@H](CC/C=C/C(=O)OC)[C@H](O)[C@@H]2O1
InChIInChI=1S/C30H54O9Si/c1-11-29(12-2)34-19-21(36-29)24(39-40(9,10)28(5,6)7)26-27-25(37-30(13-3,14-4)38-27)23(32)20(35-26)17-15-16-18-22(31)33-8/h16,18,20-21,23-27,32H,11-15,17,19H2,1-10H3/b18-16+/t20-,21+,23-,24-,25-,26-,27-/m0/s1
InChIKeyPAAVDLWRNPLKJE-IVNNJDJZSA-N
MW586.84 g/mol
LogP5.25
Rot. Bonds12

About methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate

methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate (PubChem CID 10962981) has the molecular formula C30H54O9Si and a molecular weight of 586.84 g/mol. Its IUPAC name is methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate
PubChem CID10962981
Molecular FormulaC30H54O9Si
Molecular Weight586.84 g/mol
Exact Mass586.35
IUPAC Namemethyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate
SMILESCCC1(CC)O[C@@H]2[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3COC(CC)(CC)O3)O[C@@H](CC/C=C/C(=O)OC)[C@H](O)[C@@H]2O1
InChIInChI=1S/C30H54O9Si/c1-11-29(12-2)34-19-21(36-29)24(39-40(9,10)28(5,6)7)26-27-25(37-30(13-3,14-4)38-27)23(32)20(35-26)17-15-16-18-22(31)33-8/h16,18,20-21,23-27,32H,11-15,17,19H2,1-10H3/b18-16+/t20-,21+,23-,24-,25-,26-,27-/m0/s1
InChIKeyPAAVDLWRNPLKJE-IVNNJDJZSA-N
XLogP5.25
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.84
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate
CID 146240176
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
methyl (2E)-2-[(2S,3R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 101954342
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
CID 134832550
ethyl (Z,5R)-5-hydroxy-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]pent-2-enoate
CID 134973117
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-dec-2-enoate
CID 140238287
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate
CID 141087748
ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031479
methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate
CID 10531415
ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate
CID 10768664
ethyl (E)-3-[(4S,5S)-5-[(2S,3R,4S,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-triethylsilyloxyoxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10792420
(E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid
CID 10969977

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate?
The IUPAC name of methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate (CID 10962981) is methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate is CCC1(CC)O[C@@H]2[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3COC(CC)(CC)O3)O[C@@H](CC/C=C/C(=O)OC)[C@H](O)[C@@H]2O1.
What is the InChIKey of methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate?
The InChIKey is PAAVDLWRNPLKJE-IVNNJDJZSA-N. The full InChI is InChI=1S/C30H54O9Si/c1-11-29(12-2)34-19-21(36-29)24(39-40(9,10)28(5,6)7)26-27-25(37-30(13-3,14-4)38-27)23(32)20(35-26)17-15-16-18-22(31)33-8/h16,18,20-21,23-27,32H,11-15,17,19H2,1-10H3/b18-16+/t20-,21+,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate?
methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate has a molecular weight of 586.84 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate is sourced from PubChem (CID 10962981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).