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

C19H30O6 — CID 12041137

IUPACmethyl (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
SMILESCOC(=O)CC/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H30O6/c1-18(2)22-13-15(23-18)17-14(9-5-6-10-16(20)21-3)24-19(25-17)11-7-4-8-12-19/h5,9,14-15,17H,4,6-8,10-13H2,1-3H3/b9-5+/t14-,15+,17-/m0/s1
InChIKeyOGNBPWZBPDQAJV-OQACOVGMSA-N
MW354.44 g/mol
LogP3.09
Rot. Bonds5

About 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

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 (PubChem CID 12041137) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID12041137
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namemethyl (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
SMILESCOC(=O)CC/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H30O6/c1-18(2)22-13-15(23-18)17-14(9-5-6-10-16(20)21-3)24-19(25-17)11-7-4-8-12-19/h5,9,14-15,17H,4,6-8,10-13H2,1-3H3/b9-5+/t14-,15+,17-/m0/s1
InChIKeyOGNBPWZBPDQAJV-OQACOVGMSA-N
XLogP3.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
(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
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 44519220
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
5-[(E)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 134878910
(3aS,5R,7aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135017685
Methyl (2e,5s)-5-[(2r)-1,4-dioxaspiro[4.5]dec-2yl]-5-(methoxymethoxy)pent-2-enoate
CID 139210725
(2e,5s)-5-[(2r)-1,4-1,4-Dioxaspiro[4.5]dec-2-yl]5-(methoxymethoxy)pent-2-en-1-yl 2,2-dimethylpropanoate
CID 139210754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is OGNBPWZBPDQAJV-OQACOVGMSA-N. The full InChI is InChI=1S/C19H30O6/c1-18(2)22-13-15(23-18)17-14(9-5-6-10-16(20)21-3)24-19(25-17)11-7-4-8-12-19/h5,9,14-15,17H,4,6-8,10-13H2,1-3H3/b9-5+/t14-,15+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 354.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12041137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).