ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate

C26H38O6 — CID 11059358

IUPACethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H38O6/c1-6-28-24(27)16-19(2)12-13-22-21(29-17-20-10-8-7-9-11-20)14-15-26(5,31-22)23-18-30-25(3,4)32-23/h7-11,16,21-23H,6,12-15,17-18H2,1-5H3/b19-16+/t21-,22+,23+,26-/m0/s1
InChIKeyUGHQDZHCXTZQMV-TTXVVEQOSA-N
MW446.58 g/mol
LogP4.95
Rot. Bonds9

About ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate

ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate (PubChem CID 11059358) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate
PubChem CID11059358
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Nameethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H38O6/c1-6-28-24(27)16-19(2)12-13-22-21(29-17-20-10-8-7-9-11-20)14-15-26(5,31-22)23-18-30-25(3,4)32-23/h7-11,16,21-23H,6,12-15,17-18H2,1-5H3/b19-16+/t21-,22+,23+,26-/m0/s1
InChIKeyUGHQDZHCXTZQMV-TTXVVEQOSA-N
XLogP4.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate with MolForge

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Related Compounds

(3,4,5-Triacetyloxy-6-phenyloxan-2-yl)methyl acetate
CID 3453887
Cheliensisin A
CID 56683717
[(5R,7S,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-phenylprop-2-enoate
CID 137653342
[(5R,7R,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-phenylprop-2-enoate
CID 137657648
[(5S,7R,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-phenylprop-2-enoate
CID 137658799
Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
Visartiside E
CID 46184806
[3,4-Diacetyloxy-5-(acetyloxymethyl)-5-(4-methylphenyl)oxolan-2-yl]methyl acetate
CID 266791
[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 23628271
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
[(5R,7S,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 137640465
[(5R,7R,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 137642450

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate (CID 11059358) is ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate?
The InChIKey is UGHQDZHCXTZQMV-TTXVVEQOSA-N. The full InChI is InChI=1S/C26H38O6/c1-6-28-24(27)16-19(2)12-13-22-21(29-17-20-10-8-7-9-11-20)14-15-26(5,31-22)23-18-30-25(3,4)32-23/h7-11,16,21-23H,6,12-15,17-18H2,1-5H3/b19-16+/t21-,22+,23+,26-/m0/s1.
What are the key properties of ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate?
ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate has a molecular weight of 446.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 11059358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).