(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one

C24H42O7 — CID 134940605

IUPAC(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one
SMILESCCC1(C(C)C(=O)[C@@H](C)[C@H]2OC(C)(C)O[C@@H]([C@H](C)C3(CC)OCCO3)[C@H]2C)OCCO1
InChIInChI=1S/C24H42O7/c1-9-23(26-11-12-27-23)17(5)19(25)15(3)20-16(4)21(31-22(7,8)30-20)18(6)24(10-2)28-13-14-29-24/h15-18,20-21H,9-14H2,1-8H3/t15-,16+,17?,18+,20-,21-/m1/s1
InChIKeyCNCMFQMFDKJPNG-IEIPDCSQSA-N
MW442.59 g/mol
LogP3.93
Rot. Bonds8

About (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one

(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one (PubChem CID 134940605) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one.

Molecular Properties

Compound Name(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one
PubChem CID134940605
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one
SMILESCCC1(C(C)C(=O)[C@@H](C)[C@H]2OC(C)(C)O[C@@H]([C@H](C)C3(CC)OCCO3)[C@H]2C)OCCO1
InChIInChI=1S/C24H42O7/c1-9-23(26-11-12-27-23)17(5)19(25)15(3)20-16(4)21(31-22(7,8)30-20)18(6)24(10-2)28-13-14-29-24/h15-18,20-21H,9-14H2,1-8H3/t15-,16+,17?,18+,20-,21-/m1/s1
InChIKeyCNCMFQMFDKJPNG-IEIPDCSQSA-N
XLogP3.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 101666606
CID 156580443
CID 156580443
(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
CID 102211461
(2S)-2-[(4S,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 21638349
[(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,8S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-one
CID 134878955
methyl 2-((2S,2'R,2''R,3''S,5'S,5''R)-5''-((2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl)-5'-ethyl-2,3''-dimethyldodecahydro-[2,2':5',2''-terfuran]-5-yl)acetate
CID 154731525
3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one
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CID 101285682

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one?
The IUPAC name of (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one (CID 134940605) is (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one.
What is the SMILES notation for (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one?
The canonical SMILES for (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one is CCC1(C(C)C(=O)[C@@H](C)[C@H]2OC(C)(C)O[C@@H]([C@H](C)C3(CC)OCCO3)[C@H]2C)OCCO1.
What is the InChIKey of (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one?
The InChIKey is CNCMFQMFDKJPNG-IEIPDCSQSA-N. The full InChI is InChI=1S/C24H42O7/c1-9-23(26-11-12-27-23)17(5)19(25)15(3)20-16(4)21(31-22(7,8)30-20)18(6)24(10-2)28-13-14-29-24/h15-18,20-21H,9-14H2,1-8H3/t15-,16+,17?,18+,20-,21-/m1/s1.
What are the key properties of (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one?
(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one has a molecular weight of 442.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one is sourced from PubChem (CID 134940605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).