(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane

C25H48O4 — CID 158335466

IUPAC(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane
SMILESCC.CC.CC1(C)O[C@H]2C=CC=C[C@H]2O1.CCC.CCC.O[C@@H]1C=CC=C[C@@H]1O
InChIInChI=1S/C9H12O2.C6H8O2.2C3H8.2C2H6/c1-9(2)10-7-5-3-4-6-8(7)11-9;7-5-3-1-2-4-6(5)8;2*1-3-2;2*1-2/h3-8H,1-2H3;1-8H;2*3H2,1-2H3;2*1-2H3/t7-,8+;5-,6+;;;;
InChIKeyGQNHKHHVCMJJKO-COVTXMBQSA-N
MW412.66 g/mol
LogP6.35
Rot. Bonds

About (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane

(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane (PubChem CID 158335466) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane.

Molecular Properties

Compound Name(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane
PubChem CID158335466
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane
SMILESCC.CC.CC1(C)O[C@H]2C=CC=C[C@H]2O1.CCC.CCC.O[C@@H]1C=CC=C[C@@H]1O
InChIInChI=1S/C9H12O2.C6H8O2.2C3H8.2C2H6/c1-9(2)10-7-5-3-4-6-8(7)11-9;7-5-3-1-2-4-6(5)8;2*1-3-2;2*1-2/h3-8H,1-2H3;1-8H;2*3H2,1-2H3;2*1-2H3/t7-,8+;5-,6+;;;;
InChIKeyGQNHKHHVCMJJKO-COVTXMBQSA-N
XLogP6.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane with MolForge

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Related Compounds

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CID 88564779
CID 88564779
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
2,2-dimethylcyclohepta-4,6-diene-1,3-diol
CID 130145484
(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11052017
(3aS,7aR)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 54258715
2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol
CID 121233009
[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol
CID 89228535
2-amino-1-[(4S)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanol
CID 130245188
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diol
CID 101384233
ethane;6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane?
The IUPAC name of (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane (CID 158335466) is (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane.
What is the SMILES notation for (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane?
The canonical SMILES for (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane is CC.CC.CC1(C)O[C@H]2C=CC=C[C@H]2O1.CCC.CCC.O[C@@H]1C=CC=C[C@@H]1O.
What is the InChIKey of (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane?
The InChIKey is GQNHKHHVCMJJKO-COVTXMBQSA-N. The full InChI is InChI=1S/C9H12O2.C6H8O2.2C3H8.2C2H6/c1-9(2)10-7-5-3-4-6-8(7)11-9;7-5-3-1-2-4-6(5)8;2*1-3-2;2*1-2/h3-8H,1-2H3;1-8H;2*3H2,1-2H3;2*1-2H3/t7-,8+;5-,6+;;;;.
What are the key properties of (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane?
(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane has a molecular weight of 412.66 g/mol, XLogP of 6.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane is sourced from PubChem (CID 158335466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).