ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate

C18H26O7 — CID 10498319

IUPACethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate
SMILESC=CC[C@H]1O[C@@H](/C=C/C(=O)OCC)[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C18H26O7/c1-6-8-14-17(23-12(4)19)11(3)18(24-13(5)20)15(25-14)9-10-16(21)22-7-2/h6,9-11,14-15,17-18H,1,7-8H2,2-5H3/b10-9+/t11-,14-,15+,17-,18+/m1/s1
InChIKeyCQTYGGORVNSXPC-KZNWXITBSA-N
MW354.40 g/mol
LogP1.95
Rot. Bonds7

About ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate (PubChem CID 10498319) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate
PubChem CID10498319
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Nameethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate
SMILESC=CC[C@H]1O[C@@H](/C=C/C(=O)OCC)[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C18H26O7/c1-6-8-14-17(23-12(4)19)11(3)18(24-13(5)20)15(25-14)9-10-16(21)22-7-2/h6,9-11,14-15,17-18H,1,7-8H2,2-5H3/b10-9+/t11-,14-,15+,17-,18+/m1/s1
InChIKeyCQTYGGORVNSXPC-KZNWXITBSA-N
XLogP1.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
CID 132515341
ethyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 6156658
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
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
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate (CID 10498319) is ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate is C=CC[C@H]1O[C@@H](/C=C/C(=O)OCC)[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O.
What is the InChIKey of ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate?
The InChIKey is CQTYGGORVNSXPC-KZNWXITBSA-N. The full InChI is InChI=1S/C18H26O7/c1-6-8-14-17(23-12(4)19)11(3)18(24-13(5)20)15(25-14)9-10-16(21)22-7-2/h6,9-11,14-15,17-18H,1,7-8H2,2-5H3/b10-9+/t11-,14-,15+,17-,18+/m1/s1.
What are the key properties of ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate is sourced from PubChem (CID 10498319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).