ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate

C17H28O5 — CID 71479665

IUPACethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate
SMILESC=CCC(O)(CC(=O)OCC)C[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H28O5/c1-3-8-16(19,12-15(18)20-4-2)11-14-13-21-17(22-14)9-6-5-7-10-17/h3,14,19H,1,4-13H2,2H3/t14-,16?/m1/s1
InChIKeyGYMMJVOQDGMMAI-IURRXHLWSA-N
MW312.41 g/mol
LogP2.71
Rot. Bonds7

About ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate

ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate (PubChem CID 71479665) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate.

Molecular Properties

Compound Nameethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate
PubChem CID71479665
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate
SMILESC=CCC(O)(CC(=O)OCC)C[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H28O5/c1-3-8-16(19,12-15(18)20-4-2)11-14-13-21-17(22-14)9-6-5-7-10-17/h3,14,19H,1,4-13H2,2H3/t14-,16?/m1/s1
InChIKeyGYMMJVOQDGMMAI-IURRXHLWSA-N
XLogP2.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate?
The IUPAC name of ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate (CID 71479665) is ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate.
What is the SMILES notation for ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate?
The canonical SMILES for ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate is C=CCC(O)(CC(=O)OCC)C[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate?
The InChIKey is GYMMJVOQDGMMAI-IURRXHLWSA-N. The full InChI is InChI=1S/C17H28O5/c1-3-8-16(19,12-15(18)20-4-2)11-14-13-21-17(22-14)9-6-5-7-10-17/h3,14,19H,1,4-13H2,2H3/t14-,16?/m1/s1.
What are the key properties of ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate?
ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate has a molecular weight of 312.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate is sourced from PubChem (CID 71479665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).