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

C20H36O6 — CID 90243958

IUPAC(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
SMILESCCCCOC1C2OC3(CCCCC3)O[C@@H]2C(OCCCC)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H36O6/c1-3-5-12-23-16-14(21)15(22)17(24-13-6-4-2)19-18(16)25-20(26-19)10-8-7-9-11-20/h14-19,21-22H,3-13H2,1-2H3/t14-,15+,16?,17?,18-,19?/m1/s1
InChIKeyDJSUTSXFHRWOGR-ZZWJEXMISA-N
MW372.50 g/mol
LogP2.54
Rot. Bonds8

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

(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol (PubChem CID 90243958) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol.

Molecular Properties

Compound Name(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
PubChem CID90243958
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
SMILESCCCCOC1C2OC3(CCCCC3)O[C@@H]2C(OCCCC)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H36O6/c1-3-5-12-23-16-14(21)15(22)17(24-13-6-4-2)19-18(16)25-20(26-19)10-8-7-9-11-20/h14-19,21-22H,3-13H2,1-2H3/t14-,15+,16?,17?,18-,19?/m1/s1
InChIKeyDJSUTSXFHRWOGR-ZZWJEXMISA-N
XLogP2.54
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol?
The IUPAC name of (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol (CID 90243958) is (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol.
What is the SMILES notation for (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol?
The canonical SMILES for (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol is CCCCOC1C2OC3(CCCCC3)O[C@@H]2C(OCCCC)[C@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol?
The InChIKey is DJSUTSXFHRWOGR-ZZWJEXMISA-N. The full InChI is InChI=1S/C20H36O6/c1-3-5-12-23-16-14(21)15(22)17(24-13-6-4-2)19-18(16)25-20(26-19)10-8-7-9-11-20/h14-19,21-22H,3-13H2,1-2H3/t14-,15+,16?,17?,18-,19?/m1/s1.
What are the key properties of (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol?
(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol has a molecular weight of 372.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol is sourced from PubChem (CID 90243958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).