(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C25H30O8 — CID 10742537

IUPAC(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@@H](O)Cc2ccc3c(c2)OCCO3)[C@H]([C@@H](O)Cc2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C25H30O8/c1-25(2)32-23(17(26)11-15-3-5-19-21(13-15)30-9-7-28-19)24(33-25)18(27)12-16-4-6-20-22(14-16)31-10-8-29-20/h3-6,13-14,17-18,23-24,26-27H,7-12H2,1-2H3/t17-,18-,23-,24-/m0/s1
InChIKeyJEMXSWZCBNMHMO-MQQADFIWSA-N
MW458.51 g/mol
LogP2.26
Rot. Bonds6

About (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 10742537) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID10742537
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@@H](O)Cc2ccc3c(c2)OCCO3)[C@H]([C@@H](O)Cc2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C25H30O8/c1-25(2)32-23(17(26)11-15-3-5-19-21(13-15)30-9-7-28-19)24(33-25)18(27)12-16-4-6-20-22(14-16)31-10-8-29-20/h3-6,13-14,17-18,23-24,26-27H,7-12H2,1-2H3/t17-,18-,23-,24-/m0/s1
InChIKeyJEMXSWZCBNMHMO-MQQADFIWSA-N
XLogP2.26
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol
CID 116930737
(3aS,5S,6R,6aS)-5-[[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 90073688
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropan-2-amine
CID 82262479
1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
CID 174391845
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537163
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468038

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 10742537) is (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@@H]([C@@H](O)Cc2ccc3c(c2)OCCO3)[C@H]([C@@H](O)Cc2ccc3c(c2)OCCO3)O1.
What is the InChIKey of (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is JEMXSWZCBNMHMO-MQQADFIWSA-N. The full InChI is InChI=1S/C25H30O8/c1-25(2)32-23(17(26)11-15-3-5-19-21(13-15)30-9-7-28-19)24(33-25)18(27)12-16-4-6-20-22(14-16)31-10-8-29-20/h3-6,13-14,17-18,23-24,26-27H,7-12H2,1-2H3/t17-,18-,23-,24-/m0/s1.
What are the key properties of (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 458.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4S,5S)-5-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 10742537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).