(2R,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 23629491

IUPAC(2R,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@H](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-GOGWGUGKSA-N
MW442.59 g/mol
LogP3.93
Rot. Bonds8

About (2R,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

(2R,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 23629491) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is (2R,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(2R,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 CID23629491
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name(2R,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@H](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-GOGWGUGKSA-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 (2R,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

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(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
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Frequently Asked Questions

What is the IUPAC name of (2R,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 (2R,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 23629491) is (2R,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 (2R,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 (2R,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@H](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 (2R,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-GOGWGUGKSA-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 (2R,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?
(2R,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 (2R,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 23629491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).