(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol

C9H16O6 — CID 10398539

IUPAC(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H16O6/c1-9(2)14-7-5(12)3(10)4(11)6(13)8(7)15-9/h3-8,10-13H,1-2H3/t3-,4-,5-,6+,7+,8-/m1/s1
InChIKeyRUICEADCEITZAL-ICCZOJKTSA-N
MW220.22 g/mol
LogP-2.04
Rot. Bonds

About (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol

(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol (PubChem CID 10398539) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol.

Molecular Properties

Compound Name(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
PubChem CID10398539
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H16O6/c1-9(2)14-7-5(12)3(10)4(11)6(13)8(7)15-9/h3-8,10-13H,1-2H3/t3-,4-,5-,6+,7+,8-/m1/s1
InChIKeyRUICEADCEITZAL-ICCZOJKTSA-N
XLogP-2.04
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol with MolForge

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Related Compounds

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CID 163285082
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
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CID 54528686
(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
CID 10824321
6-amino-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 123986902
(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol
CID 71506996
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diol
CID 101384233
(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol
CID 101380507
(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 169294449
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol?
The IUPAC name of (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol (CID 10398539) is (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol.
What is the SMILES notation for (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol?
The canonical SMILES for (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol is CC1(C)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol?
The InChIKey is RUICEADCEITZAL-ICCZOJKTSA-N. The full InChI is InChI=1S/C9H16O6/c1-9(2)14-7-5(12)3(10)4(11)6(13)8(7)15-9/h3-8,10-13H,1-2H3/t3-,4-,5-,6+,7+,8-/m1/s1.
What are the key properties of (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol?
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol has a molecular weight of 220.22 g/mol, XLogP of -2.04, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol is sourced from PubChem (CID 10398539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).