(3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one

C20H28O5 — CID 10427845

IUPAC(3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one
SMILESCC[C@H]1OC(C)(C)O[C@]1(C)[C@]1(C)COC(=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H28O5/c1-6-15-20(5,25-18(2,3)24-15)19(4)13-23-17(21)16(19)22-12-14-10-8-7-9-11-14/h7-11,15-16H,6,12-13H2,1-5H3/t15-,16+,19-,20+/m1/s1
InChIKeyBZPRGMGABONNJS-GJJHYRHESA-N
MW348.44 g/mol
LogP3.46
Rot. Bonds5

About (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one

(3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one (PubChem CID 10427845) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one
PubChem CID10427845
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one
SMILESCC[C@H]1OC(C)(C)O[C@]1(C)[C@]1(C)COC(=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H28O5/c1-6-15-20(5,25-18(2,3)24-15)19(4)13-23-17(21)16(19)22-12-14-10-8-7-9-11-14/h7-11,15-16H,6,12-13H2,1-5H3/t15-,16+,19-,20+/m1/s1
InChIKeyBZPRGMGABONNJS-GJJHYRHESA-N
XLogP3.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11032569
(1R,2S,5R)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101362915
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831
(3R,4R)-4-methyl-4-phenyl-3-(phenylmethoxyamino)oxolan-2-one
CID 162397018
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
CID 102411405

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one?
The IUPAC name of (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one (CID 10427845) is (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one?
The canonical SMILES for (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one is CC[C@H]1OC(C)(C)O[C@]1(C)[C@]1(C)COC(=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one?
The InChIKey is BZPRGMGABONNJS-GJJHYRHESA-N. The full InChI is InChI=1S/C20H28O5/c1-6-15-20(5,25-18(2,3)24-15)19(4)13-23-17(21)16(19)22-12-14-10-8-7-9-11-14/h7-11,15-16H,6,12-13H2,1-5H3/t15-,16+,19-,20+/m1/s1.
What are the key properties of (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one?
(3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one has a molecular weight of 348.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4-methyl-3-phenylmethoxyoxolan-2-one is sourced from PubChem (CID 10427845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).