ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate

C24H36O8 — CID 164674991

IUPACethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]1[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C24H36O8/c1-2-27-18(25)10-9-16-20(29-16)22-21(31-24(32-22)13-7-4-8-14-24)19(26)17-15-28-23(30-17)11-5-3-6-12-23/h9-10,16-17,19-22,26H,2-8,11-15H2,1H3/b10-9+/t16-,17-,19+,20+,21-,22+/m1/s1
InChIKeyWBXKJHDRONAGHE-VZJUAFGLSA-N
MW452.54 g/mol
LogP2.75
Rot. Bonds6

About ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate (PubChem CID 164674991) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate
PubChem CID164674991
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Nameethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]1[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C24H36O8/c1-2-27-18(25)10-9-16-20(29-16)22-21(31-24(32-22)13-7-4-8-14-24)19(26)17-15-28-23(30-17)11-5-3-6-12-23/h9-10,16-17,19-22,26H,2-8,11-15H2,1H3/b10-9+/t16-,17-,19+,20+,21-,22+/m1/s1
InChIKeyWBXKJHDRONAGHE-VZJUAFGLSA-N
XLogP2.75
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate (CID 164674991) is ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1O[C@@H]1[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate?
The InChIKey is WBXKJHDRONAGHE-VZJUAFGLSA-N. The full InChI is InChI=1S/C24H36O8/c1-2-27-18(25)10-9-16-20(29-16)22-21(31-24(32-22)13-7-4-8-14-24)19(26)17-15-28-23(30-17)11-5-3-6-12-23/h9-10,16-17,19-22,26H,2-8,11-15H2,1H3/b10-9+/t16-,17-,19+,20+,21-,22+/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate has a molecular weight of 452.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 164674991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).