(4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane

C25H26O6S2 — CID 135066349

IUPAC(4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane
SMILESC=C=C([C@@H]1OC(CC)(CC)O[C@H]1C(=C=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26O6S2/c1-5-21(32(26,27)19-15-11-9-12-16-19)23-24(31-25(7-3,8-4)30-23)22(6-2)33(28,29)20-17-13-10-14-18-20/h9-18,23-24H,1-2,7-8H2,3-4H3/t23-,24-/m0/s1
InChIKeyDIOFOVCSFHHAJU-ZEQRLZLVSA-N
MW486.61 g/mol
LogP4.57
Rot. Bonds8

About (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane

(4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane (PubChem CID 135066349) has the molecular formula C25H26O6S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane
PubChem CID135066349
Molecular FormulaC25H26O6S2
Molecular Weight486.61 g/mol
Exact Mass486.12
IUPAC Name(4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane
SMILESC=C=C([C@@H]1OC(CC)(CC)O[C@H]1C(=C=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26O6S2/c1-5-21(32(26,27)19-15-11-9-12-16-19)23-24(31-25(7-3,8-4)30-23)22(6-2)33(28,29)20-17-13-10-14-18-20/h9-18,23-24H,1-2,7-8H2,3-4H3/t23-,24-/m0/s1
InChIKeyDIOFOVCSFHHAJU-ZEQRLZLVSA-N
XLogP4.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
[(4R,5S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11155202
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
8-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 13213581
8-(Benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13213582
(4R)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 102189636
1-[2-(Benzenesulfonyl)buta-2,3-dienoxy]buta-2,3-dien-2-ylsulfonylbenzene
CID 102279382
(1r,2r,5r)-3-Methoxy-2-methyl-2-phenylsulfonyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 129801749
Lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
CID 134874876
(2R,3S,5S)-3-(benzenesulfonyl)-2,5-dimethyl-3-phenylsulfanyloxolane
CID 134937731
[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134969910

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane (CID 135066349) is (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane is C=C=C([C@@H]1OC(CC)(CC)O[C@H]1C(=C=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane?
The InChIKey is DIOFOVCSFHHAJU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H26O6S2/c1-5-21(32(26,27)19-15-11-9-12-16-19)23-24(31-25(7-3,8-4)30-23)22(6-2)33(28,29)20-17-13-10-14-18-20/h9-18,23-24H,1-2,7-8H2,3-4H3/t23-,24-/m0/s1.
What are the key properties of (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane?
(4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane has a molecular weight of 486.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis[1-(benzenesulfonyl)propa-1,2-dienyl]-2,2-diethyl-1,3-dioxolane is sourced from PubChem (CID 135066349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).