(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

C23H25ClO7 — CID 90073688

IUPAC(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
SMILESCC1(C)O[C@@H]2O[C@@H](C(O)c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C23H25ClO7/c1-23(2)30-21-19(26)20(29-22(21)31-23)18(25)13-4-5-15(24)14(11-13)9-12-3-6-16-17(10-12)28-8-7-27-16/h3-6,10-11,18-22,25-26H,7-9H2,1-2H3/t18?,19-,20+,21+,22+/m1/s1
InChIKeyOBSDPDGUGYXYNM-JOYIXVFMSA-N
MW448.90 g/mol
LogP2.97
Rot. Bonds4

About (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

(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 (PubChem CID 90073688) has the molecular formula C23H25ClO7 and a molecular weight of 448.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90073688
Molecular FormulaC23H25ClO7
Molecular Weight448.90 g/mol
Exact Mass448.13
IUPAC Name(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
SMILESCC1(C)O[C@@H]2O[C@@H](C(O)c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C23H25ClO7/c1-23(2)30-21-19(26)20(29-22(21)31-23)18(25)13-4-5-15(24)14(11-13)9-12-3-6-16-17(10-12)28-8-7-27-16/h3-6,10-11,18-22,25-26H,7-9H2,1-2H3/t18?,19-,20+,21+,22+/m1/s1
InChIKeyOBSDPDGUGYXYNM-JOYIXVFMSA-N
XLogP2.97
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone
CID 163365382
(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
(3aS,5S,6R,6aS)-5-[[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 138556506
2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 144801648
5-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 122439140
(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 71110873
(3aR,5S,6R,6aR)-5-[(1S)-2-fluoro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134986159
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
(3R)-3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
CID 92840293
(2S,3R,4S,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)-6-methyloxane-2,3,4,5-tetrol
CID 122462078
(3aR,5R,6S,6aR)-5-[(1R)-1-aminoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11063515
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2O[C@@H](C(O)c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c3)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is OBSDPDGUGYXYNM-JOYIXVFMSA-N. The full InChI is InChI=1S/C23H25ClO7/c1-23(2)30-21-19(26)20(29-22(21)31-23)18(25)13-4-5-15(24)14(11-13)9-12-3-6-16-17(10-12)28-8-7-27-16/h3-6,10-11,18-22,25-26H,7-9H2,1-2H3/t18?,19-,20+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.90 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90073688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).