methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate

C31H62O6Si2 — CID 10995508

IUPACmethyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)C)(C(C)C)O[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C31H62O6Si2/c1-16-26(17-18-27(32)34-13)23(7)28(33)24(8)30-25(9)29(36-39(37-30,20(2)3)21(4)5)22(6)19-35-38(14,15)31(10,11)12/h17,20-25,28-30,33H,16,18-19H2,1-15H3/b26-17+/t22-,23+,24+,25-,28-,29+,30-/m0/s1
InChIKeyNMDYNTKPWUVWBN-MWOYJCDESA-N
MW587.00 g/mol
LogP7.86
Rot. Bonds13

About methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate

methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate (PubChem CID 10995508) has the molecular formula C31H62O6Si2 and a molecular weight of 587.00 g/mol. Its IUPAC name is methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate
PubChem CID10995508
Molecular FormulaC31H62O6Si2
Molecular Weight587.00 g/mol
Exact Mass586.41
IUPAC Namemethyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)C)(C(C)C)O[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C31H62O6Si2/c1-16-26(17-18-27(32)34-13)23(7)28(33)24(8)30-25(9)29(36-39(37-30,20(2)3)21(4)5)22(6)19-35-38(14,15)31(10,11)12/h17,20-25,28-30,33H,16,18-19H2,1-15H3/b26-17+/t22-,23+,24+,25-,28-,29+,30-/m0/s1
InChIKeyNMDYNTKPWUVWBN-MWOYJCDESA-N
XLogP7.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate
CID 134846994
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate
CID 134970684
(4R,6E,8R,9S,10S,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl acetate
CID 163319754
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636768
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636772
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636779
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636781
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636840
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636842
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636844

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate?
The IUPAC name of methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate (CID 10995508) is methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate.
What is the SMILES notation for methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate?
The canonical SMILES for methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate is CC/C(=C\CC(=O)OC)[C@@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)C)(C(C)C)O[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate?
The InChIKey is NMDYNTKPWUVWBN-MWOYJCDESA-N. The full InChI is InChI=1S/C31H62O6Si2/c1-16-26(17-18-27(32)34-13)23(7)28(33)24(8)30-25(9)29(36-39(37-30,20(2)3)21(4)5)22(6)19-35-38(14,15)31(10,11)12/h17,20-25,28-30,33H,16,18-19H2,1-15H3/b26-17+/t22-,23+,24+,25-,28-,29+,30-/m0/s1.
What are the key properties of methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate?
methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate has a molecular weight of 587.00 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate is sourced from PubChem (CID 10995508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).