methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C21H32O7 — CID 11304020

IUPACmethyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=CC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H]3OC(C)(C)O[C@H]3/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C21H32O7/c1-5-6-13(22)14-7-8-15(25-14)16-9-10-17(26-16)20-18(11-12-19(23)24-4)27-21(2,3)28-20/h5,11-18,20,22H,1,6-10H2,2-4H3/b12-11+/t13-,14-,15+,16-,17-,18+,20-/m1/s1
InChIKeyQTPQUBHALVULKL-CEETVPGMSA-N
MW396.48 g/mol
LogP2.27
Rot. Bonds7

About methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11304020) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11304020
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Namemethyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=CC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H]3OC(C)(C)O[C@H]3/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C21H32O7/c1-5-6-13(22)14-7-8-15(25-14)16-9-10-17(26-16)20-18(11-12-19(23)24-4)27-21(2,3)28-20/h5,11-18,20,22H,1,6-10H2,2-4H3/b12-11+/t13-,14-,15+,16-,17-,18+,20-/m1/s1
InChIKeyQTPQUBHALVULKL-CEETVPGMSA-N
XLogP2.27
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 24773654
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11438730
(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
CID 14412625
(1R)-1-[(2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxiran-2-yl]but-3-en-1-ol
CID 132509716
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
methyl (E)-3-(3-ethenyl-2,2-dimethylcyclopropyl)prop-2-enoate
CID 135074959
methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate
CID 157080729
methyl (E)-3-[(1R,3S,8R,10R,12S,14R,15R)-15-hydroxy-6,6,10-trimethyl-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadecan-14-yl]prop-2-enoate
CID 11111448

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11304020) is methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is C=CC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H]3OC(C)(C)O[C@H]3/C=C/C(=O)OC)O2)O1.
What is the InChIKey of methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is QTPQUBHALVULKL-CEETVPGMSA-N. The full InChI is InChI=1S/C21H32O7/c1-5-6-13(22)14-7-8-15(25-14)16-9-10-17(26-16)20-18(11-12-19(23)24-4)27-21(2,3)28-20/h5,11-18,20,22H,1,6-10H2,2-4H3/b12-11+/t13-,14-,15+,16-,17-,18+,20-/m1/s1.
What are the key properties of methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 396.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11304020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).