[(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate

C20H34O6 — CID 139210754

IUPAC[(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](C/C=C/COC(=O)C(C)(C)C)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H34O6/c1-19(2,3)18(21)23-13-9-6-10-16(24-15-22-4)17-14-25-20(26-17)11-7-5-8-12-20/h6,9,16-17H,5,7-8,10-15H2,1-4H3/b9-6+/t16-,17+/m0/s1
InChIKeyFCLOPZXYUKFAGF-RUZMYDRRSA-N
MW370.49 g/mol
LogP3.59
Rot. Bonds8

About [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate

[(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate (PubChem CID 139210754) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate
PubChem CID139210754
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name[(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](C/C=C/COC(=O)C(C)(C)C)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H34O6/c1-19(2,3)18(21)23-13-9-6-10-16(24-15-22-4)17-14-25-20(26-17)11-7-5-8-12-20/h6,9,16-17H,5,7-8,10-15H2,1-4H3/b9-6+/t16-,17+/m0/s1
InChIKeyFCLOPZXYUKFAGF-RUZMYDRRSA-N
XLogP3.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-acetoxy-6-undec-10-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388310
methyl (E)-5-[(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-2-yl]pent-4-enoate
CID 12041137
(3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14104654
[(2R,3S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14104655
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
(3-acetyloxy-6-decoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015557
Methyl (2e,5s)-5-[(2r)-1,4-dioxaspiro[4.5]dec-2yl]-5-(methoxymethoxy)pent-2-enoate
CID 139210725
(6s)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyl-5,6-dihydro-2h-pyran-2-one
CID 175672810
alpha-D-Erythrohex-2-enopyranoside, 4,6-di-O-acetyl-2,3-dideoxy-1-O-nonyl-
CID 538347
ethyl (Z,4S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)non-5-enoate
CID 10980857
[(3aS,4S,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 14185485

Frequently Asked Questions

What is the IUPAC name of [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate (CID 139210754) is [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate is COCO[C@@H](C/C=C/COC(=O)C(C)(C)C)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is FCLOPZXYUKFAGF-RUZMYDRRSA-N. The full InChI is InChI=1S/C20H34O6/c1-19(2,3)18(21)23-13-9-6-10-16(24-15-22-4)17-14-25-20(26-17)11-7-5-8-12-20/h6,9,16-17H,5,7-8,10-15H2,1-4H3/b9-6+/t16-,17+/m0/s1.
What are the key properties of [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate?
[(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 370.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139210754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).