methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate

C17H28O6 — CID 139210733

IUPACmethyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
SMILESC=C(CC(=O)OC)C[C@H](OCOC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H28O6/c1-13(10-16(18)20-3)9-14(21-12-19-2)15-11-22-17(23-15)7-5-4-6-8-17/h14-15H,1,4-12H2,2-3H3/t14-,15+/m0/s1
InChIKeyJQBHQAUOWMJSFK-LSDHHAIUSA-N
MW328.41 g/mol
LogP2.56
Rot. Bonds8

About methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate

methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate (PubChem CID 139210733) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
PubChem CID139210733
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namemethyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
SMILESC=C(CC(=O)OC)C[C@H](OCOC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H28O6/c1-13(10-16(18)20-3)9-14(21-12-19-2)15-11-22-17(23-15)7-5-4-6-8-17/h14-15H,1,4-12H2,2-3H3/t14-,15+/m0/s1
InChIKeyJQBHQAUOWMJSFK-LSDHHAIUSA-N
XLogP2.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.56
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

methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate
CID 139210725
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
CID 139555972
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]-2-iodoprop-2-en-1-ol
CID 23656042
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745
methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
CID 15103364
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]hexyl benzoate
CID 139247490
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate?
The IUPAC name of methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate (CID 139210733) is methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate.
What is the SMILES notation for methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate?
The canonical SMILES for methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate is C=C(CC(=O)OC)C[C@H](OCOC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate?
The InChIKey is JQBHQAUOWMJSFK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28O6/c1-13(10-16(18)20-3)9-14(21-12-19-2)15-11-22-17(23-15)7-5-4-6-8-17/h14-15H,1,4-12H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate?
methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate has a molecular weight of 328.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate is sourced from PubChem (CID 139210733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).