ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate

C25H38O7 — CID 102350335

IUPACethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C25H38O7/c1-8-30-24(27)17(3)13-16(2)21(26)23-22(31-25(5,6)32-23)18(4)14-29-15-19-9-11-20(28-7)12-10-19/h9-13,17-18,21-23,26H,8,14-15H2,1-7H3/b16-13+/t17-,18-,21-,22-,23-/m1/s1
InChIKeyFHRHBBZXHXNWAQ-SLWKSRJPSA-N
MW450.57 g/mol
LogP3.87
Rot. Bonds11

About ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate

ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate (PubChem CID 102350335) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
PubChem CID102350335
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Nameethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C25H38O7/c1-8-30-24(27)17(3)13-16(2)21(26)23-22(31-25(5,6)32-23)18(4)14-29-15-19-9-11-20(28-7)12-10-19/h9-13,17-18,21-23,26H,8,14-15H2,1-7H3/b16-13+/t17-,18-,21-,22-,23-/m1/s1
InChIKeyFHRHBBZXHXNWAQ-SLWKSRJPSA-N
XLogP3.87
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
CID 11382948
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 11502718
(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol
CID 146163003
ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate
CID 11023702
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(4S)-3-[(2S)-2-[(S)-hydroxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11155436

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate?
The IUPAC name of ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate (CID 102350335) is ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate.
What is the SMILES notation for ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate?
The canonical SMILES for ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate is CCOC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate?
The InChIKey is FHRHBBZXHXNWAQ-SLWKSRJPSA-N. The full InChI is InChI=1S/C25H38O7/c1-8-30-24(27)17(3)13-16(2)21(26)23-22(31-25(5,6)32-23)18(4)14-29-15-19-9-11-20(28-7)12-10-19/h9-13,17-18,21-23,26H,8,14-15H2,1-7H3/b16-13+/t17-,18-,21-,22-,23-/m1/s1.
What are the key properties of ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate?
ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate has a molecular weight of 450.57 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate is sourced from PubChem (CID 102350335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).