tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate

C17H28O4 — CID 101403885

IUPACtert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
SMILESC=C[C@@H](CC(=O)OC(C)(C)C)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H28O4/c1-5-13(11-15(18)21-16(2,3)4)14-12-19-17(20-14)9-7-6-8-10-17/h5,13-14H,1,6-12H2,2-4H3/t13-,14+/m0/s1
InChIKeyBAWVDBATWQJZMJ-UONOGXRCSA-N
MW296.41 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate

tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate (PubChem CID 101403885) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
PubChem CID101403885
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nametert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
SMILESC=C[C@@H](CC(=O)OC(C)(C)C)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C17H28O4/c1-5-13(11-15(18)21-16(2,3)4)14-12-19-17(20-14)9-7-6-8-10-17/h5,13-14H,1,6-12H2,2-4H3/t13-,14+/m0/s1
InChIKeyBAWVDBATWQJZMJ-UONOGXRCSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-2-ol
CID 62707054
ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate
CID 24807006
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
CID 139210733
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
CID 86705860
(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
CID 139555972
2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate
CID 167189874
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate?
The IUPAC name of tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate (CID 101403885) is tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate?
The canonical SMILES for tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate is C=C[C@@H](CC(=O)OC(C)(C)C)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate?
The InChIKey is BAWVDBATWQJZMJ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-13(11-15(18)21-16(2,3)4)14-12-19-17(20-14)9-7-6-8-10-17/h5,13-14H,1,6-12H2,2-4H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate?
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate is sourced from PubChem (CID 101403885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).