[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate

C22H38O6 — CID 15197336

IUPAC[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1C[C@@H](C[C@@H]2C[C@@H](COC(=O)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C22H38O6/c1-9-10-15-11-16(26-21(5,6)25-15)12-17-13-18(28-22(7,8)27-17)14-24-19(23)20(2,3)4/h9,15-18H,1,10-14H2,2-8H3/t15-,16-,17+,18-/m0/s1
InChIKeyNBWXSJAXIZHWFT-FJIDUMEYSA-N
MW398.54 g/mol
LogP4.36
Rot. Bonds6

About [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate

[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15197336) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID15197336
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1C[C@@H](C[C@@H]2C[C@@H](COC(=O)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C22H38O6/c1-9-10-15-11-16(26-21(5,6)25-15)12-17-13-18(28-22(7,8)27-17)14-24-19(23)20(2,3)4/h9,15-18H,1,10-14H2,2-8H3/t15-,16-,17+,18-/m0/s1
InChIKeyNBWXSJAXIZHWFT-FJIDUMEYSA-N
XLogP4.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
CID 10867228
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 59466597
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 90990197
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158405123
4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol
CID 134831692
[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate
CID 11456994

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate (CID 15197336) is [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate is C=CC[C@H]1C[C@@H](C[C@@H]2C[C@@H](COC(=O)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NBWXSJAXIZHWFT-FJIDUMEYSA-N. The full InChI is InChI=1S/C22H38O6/c1-9-10-15-11-16(26-21(5,6)25-15)12-17-13-18(28-22(7,8)27-17)14-24-19(23)20(2,3)4/h9,15-18H,1,10-14H2,2-8H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate?
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 398.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15197336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).