carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane

C38H46O12 — CID 161049218

IUPACcarbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane
SMILESC=CC[C@H]1COC(c2ccc(OC)cc2)O1.CC[C@H]1COC(c2ccc(OC)cc2)O1.COc1ccc(C2OC[C@H](CC=O)O2)cc1.O=C=O
InChIInChI=1S/C13H16O3.C12H14O4.C12H16O3.CO2/c1-3-4-12-9-15-13(16-12)10-5-7-11(14-2)8-6-10;1-14-10-4-2-9(3-5-10)12-15-8-11(16-12)6-7-13;1-3-10-8-14-12(15-10)9-4-6-11(13-2)7-5-9;2-1-3/h3,5-8,12-13H,1,4,9H2,2H3;2-5,7,11-12H,6,8H2,1H3;4-7,10,12H,3,8H2,1-2H3;/t12-,13?;11-,12?;10-,12?;/m000./s1
InChIKeyUBXFOMKZODPRQH-UDDIRYBGSA-N
MW694.77 g/mol
LogP6.32
Rot. Bonds11

About carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane

carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane (PubChem CID 161049218) has the molecular formula C38H46O12 and a molecular weight of 694.77 g/mol. Its IUPAC name is carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane.

Molecular Properties

Compound Namecarbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane
PubChem CID161049218
Molecular FormulaC38H46O12
Molecular Weight694.77 g/mol
Exact Mass694.30
IUPAC Namecarbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane
SMILESC=CC[C@H]1COC(c2ccc(OC)cc2)O1.CC[C@H]1COC(c2ccc(OC)cc2)O1.COc1ccc(C2OC[C@H](CC=O)O2)cc1.O=C=O
InChIInChI=1S/C13H16O3.C12H14O4.C12H16O3.CO2/c1-3-4-12-9-15-13(16-12)10-5-7-11(14-2)8-6-10;1-14-10-4-2-9(3-5-10)12-15-8-11(16-12)6-7-13;1-3-10-8-14-12(15-10)9-4-6-11(13-2)7-5-9;2-1-3/h3,5-8,12-13H,1,4,9H2,2H3;2-5,7,11-12H,6,8H2,1H3;4-7,10,12H,3,8H2,1-2H3;/t12-,13?;11-,12?;10-,12?;/m000./s1
InChIKeyUBXFOMKZODPRQH-UDDIRYBGSA-N
XLogP6.32
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane with MolForge

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Related Compounds

(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 6935772
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol
CID 101354260
[2-(6-methoxynaphthalen-2-yl)-1,3-dioxolan-4-yl]methanamine
CID 82775904
CID 59269508
CID 59269508
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
6-(4-methoxyphenyl)-3-prop-2-enyloxane-2,4-dione
CID 15470473
(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
CID 11034557
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate
CID 11257223

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane?
The IUPAC name of carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane (CID 161049218) is carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane.
What is the SMILES notation for carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane?
The canonical SMILES for carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane is C=CC[C@H]1COC(c2ccc(OC)cc2)O1.CC[C@H]1COC(c2ccc(OC)cc2)O1.COc1ccc(C2OC[C@H](CC=O)O2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane?
The InChIKey is UBXFOMKZODPRQH-UDDIRYBGSA-N. The full InChI is InChI=1S/C13H16O3.C12H14O4.C12H16O3.CO2/c1-3-4-12-9-15-13(16-12)10-5-7-11(14-2)8-6-10;1-14-10-4-2-9(3-5-10)12-15-8-11(16-12)6-7-13;1-3-10-8-14-12(15-10)9-4-6-11(13-2)7-5-9;2-1-3/h3,5-8,12-13H,1,4,9H2,2H3;2-5,7,11-12H,6,8H2,1H3;4-7,10,12H,3,8H2,1-2H3;/t12-,13?;11-,12?;10-,12?;/m000./s1.
What are the key properties of carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane?
carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane has a molecular weight of 694.77 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane is sourced from PubChem (CID 161049218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).