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

C16H26O6 — CID 139210725

IUPACmethyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate
SMILESCOCO[C@@H](C/C=C/C(=O)OC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C16H26O6/c1-18-12-20-13(7-6-8-15(17)19-2)14-11-21-16(22-14)9-4-3-5-10-16/h6,8,13-14H,3-5,7,9-12H2,1-2H3/b8-6+/t13-,14+/m0/s1
InChIKeyQAHDPNNUMBAICG-DWOOFBTHSA-N
MW314.38 g/mol
LogP2.17
Rot. Bonds7

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

methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate (PubChem CID 139210725) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate
PubChem CID139210725
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namemethyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate
SMILESCOCO[C@@H](C/C=C/C(=O)OC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C16H26O6/c1-18-12-20-13(7-6-8-15(17)19-2)14-11-21-16(22-14)9-4-3-5-10-16/h6,8,13-14H,3-5,7,9-12H2,1-2H3/b8-6+/t13-,14+/m0/s1
InChIKeyQAHDPNNUMBAICG-DWOOFBTHSA-N
XLogP2.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate with MolForge

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Related Compounds

methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
CID 139210733
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate
CID 24807006
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
CID 139555972
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one
CID 15758947
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
methyl (E)-4-(1-formylcyclohexyl)but-2-enoate
CID 11241269
1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
CID 102046626

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate?
The IUPAC name of methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate (CID 139210725) is methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate?
The canonical SMILES for methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate is COCO[C@@H](C/C=C/C(=O)OC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate?
The InChIKey is QAHDPNNUMBAICG-DWOOFBTHSA-N. The full InChI is InChI=1S/C16H26O6/c1-18-12-20-13(7-6-8-15(17)19-2)14-11-21-16(22-14)9-4-3-5-10-16/h6,8,13-14H,3-5,7,9-12H2,1-2H3/b8-6+/t13-,14+/m0/s1.
What are the key properties of methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate?
methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate is sourced from PubChem (CID 139210725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).