(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol

C12H20O6 — CID 125028313

IUPAC(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
SMILESO[C@@H]1[C@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C12H20O6/c13-6-7(14)9(16)11-10(8(6)15)17-12(18-11)4-2-1-3-5-12/h6-11,13-16H,1-5H2/t6-,7+,8+,9-,10+,11-
InChIKeySOONKKMMJCQOLI-MXULBQIISA-N
MW260.29 g/mol
LogP-1.11
Rot. Bonds

About (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol

(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol (PubChem CID 125028313) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol.

Molecular Properties

Compound Name(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
PubChem CID125028313
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
SMILESO[C@@H]1[C@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C12H20O6/c13-6-7(14)9(16)11-10(8(6)15)17-12(18-11)4-2-1-3-5-12/h6-11,13-16H,1-5H2/t6-,7+,8+,9-,10+,11-
InChIKeySOONKKMMJCQOLI-MXULBQIISA-N
XLogP-1.11
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol with MolForge

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Related Compounds

(3aS,4R,5R,6S,7R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 26159467
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075
(3aS,6R)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 146872901
CID 131971311
CID 131971311
CID 160950059
CID 160950059
(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol
CID 131971280
(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
CID 102213371
CID 11406363
CID 11406363
(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 90243958
(3aR,6aS)-spiro[4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 102251763
5-(oxiran-2-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 12775135
CID 177499786
CID 177499786

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol?
The IUPAC name of (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol (CID 125028313) is (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol.
What is the SMILES notation for (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol?
The canonical SMILES for (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol is O[C@@H]1[C@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O.
What is the InChIKey of (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol?
The InChIKey is SOONKKMMJCQOLI-MXULBQIISA-N. The full InChI is InChI=1S/C12H20O6/c13-6-7(14)9(16)11-10(8(6)15)17-12(18-11)4-2-1-3-5-12/h6-11,13-16H,1-5H2/t6-,7+,8+,9-,10+,11-.
What are the key properties of (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol?
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol has a molecular weight of 260.29 g/mol, XLogP of -1.11, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol is sourced from PubChem (CID 125028313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).