ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate

C23H36O7 — CID 154926515

IUPACethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CC3(OCCO3)[C@@H]3OC[C@H]2O3)CCCCCCCCCCC1=O
InChIInChI=1S/C23H36O7/c1-2-26-20(25)22(12-10-8-6-4-3-5-7-9-11-19(22)24)17-15-23(28-13-14-29-23)21-27-16-18(17)30-21/h17-18,21H,2-16H2,1H3/t17-,18+,21+,22?/m0/s1
InChIKeyIZOAQEOIDNRKBO-KFAFHJTJSA-N
MW424.53 g/mol
LogP3.52
Rot. Bonds3

About ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate

ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate (PubChem CID 154926515) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate
PubChem CID154926515
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Nameethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CC3(OCCO3)[C@@H]3OC[C@H]2O3)CCCCCCCCCCC1=O
InChIInChI=1S/C23H36O7/c1-2-26-20(25)22(12-10-8-6-4-3-5-7-9-11-19(22)24)17-15-23(28-13-14-29-23)21-27-16-18(17)30-21/h17-18,21H,2-16H2,1H3/t17-,18+,21+,22?/m0/s1
InChIKeyIZOAQEOIDNRKBO-KFAFHJTJSA-N
XLogP3.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate with MolForge

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Related Compounds

[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
CID 46703151
(2r)-2-[(1r,4r,5s)-Spiro[7,8-di-oxabicyclo[3.2.1]octane-2,2'-[1,3]dioxolan]-4-yl}cyclo-hexan-1-one
CID 129756439
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252
Ethyl 2-oxo-1-((1s,2r,5r)-4-oxo-6,8-dioxabicyclo[3.2.1]-octan-2-yl)cyclododecanecarboxylate
CID 154926452
(s)-2-(Bromomethyl)-2-{(1r,4r,5s)-7,8-dioxaspiro[bicyclo[3.2.1]octan-2,2'-[1,3]dioxolan]-4-yl}cyclododecan-1-one
CID 177256055
Ethyl 2-acetyl-5-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2-methylpentanoate
CID 13711952
3-(7-Methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione
CID 57241049
[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
CID 59185377
[10-(4-Butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate
CID 91217736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate (CID 154926515) is ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate is CCOC(=O)C1([C@H]2CC3(OCCO3)[C@@H]3OC[C@H]2O3)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate?
The InChIKey is IZOAQEOIDNRKBO-KFAFHJTJSA-N. The full InChI is InChI=1S/C23H36O7/c1-2-26-20(25)22(12-10-8-6-4-3-5-7-9-11-19(22)24)17-15-23(28-13-14-29-23)21-27-16-18(17)30-21/h17-18,21H,2-16H2,1H3/t17-,18+,21+,22?/m0/s1.
What are the key properties of ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate?
ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[(1'S,2'R,5'R)-spiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]octane]-2'-yl]cyclododecane-1-carboxylate is sourced from PubChem (CID 154926515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).