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

C32H50O9Si — CID 15605791

IUPACmethyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2COCc2ccccc2)O1
InChIInChI=1S/C32H50O9Si/c1-30(2,3)42(9,10)41-22(16-17-26(33)34-8)23-18-24-27(39-31(4,5)37-24)29(36-23)28-25(38-32(6,7)40-28)20-35-19-21-14-12-11-13-15-21/h11-17,22-25,27-29H,18-20H2,1-10H3/b17-16+/t22-,23-,24-,25-,27-,28+,29-/m1/s1
InChIKeyANGGWMKRFHXDIR-PUFJIFNRSA-N
MW606.83 g/mol
LogP5.52
Rot. Bonds10

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

methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate (PubChem CID 15605791) has the molecular formula C32H50O9Si and a molecular weight of 606.83 g/mol. Its IUPAC name is methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
PubChem CID15605791
Molecular FormulaC32H50O9Si
Molecular Weight606.83 g/mol
Exact Mass606.32
IUPAC Namemethyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2COCc2ccccc2)O1
InChIInChI=1S/C32H50O9Si/c1-30(2,3)42(9,10)41-22(16-17-26(33)34-8)23-18-24-27(39-31(4,5)37-24)29(36-23)28-25(38-32(6,7)40-28)20-35-19-21-14-12-11-13-15-21/h11-17,22-25,27-29H,18-20H2,1-10H3/b17-16+/t22-,23-,24-,25-,27-,28+,29-/m1/s1
InChIKeyANGGWMKRFHXDIR-PUFJIFNRSA-N
XLogP5.52
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 55.52
H-Bond Donors ≤ 50
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,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate with MolForge

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Related Compounds

[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
[(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 102396780
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
CID 11966508
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 11471925
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The IUPAC name of methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate (CID 15605791) is methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate is COC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2COCc2ccccc2)O1.
What is the InChIKey of methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The InChIKey is ANGGWMKRFHXDIR-PUFJIFNRSA-N. The full InChI is InChI=1S/C32H50O9Si/c1-30(2,3)42(9,10)41-22(16-17-26(33)34-8)23-18-24-27(39-31(4,5)37-24)29(36-23)28-25(38-32(6,7)40-28)20-35-19-21-14-12-11-13-15-21/h11-17,22-25,27-29H,18-20H2,1-10H3/b17-16+/t22-,23-,24-,25-,27-,28+,29-/m1/s1.
What are the key properties of methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate has a molecular weight of 606.83 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate is sourced from PubChem (CID 15605791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).