(3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol

C13H20O4 — CID 11207194

IUPAC(3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol
SMILESOCC1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O)C1
InChIInChI=1S/C13H20O4/c14-8-9-6-10(15)12-11(7-9)16-13(17-12)4-2-1-3-5-13/h7,10-12,14-15H,1-6,8H2/t10-,11-,12+/m1/s1
InChIKeyMRMSSTDNRQUBMM-UTUOFQBUSA-N
MW240.30 g/mol
LogP1.11
Rot. Bonds1

About (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol

(3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol (PubChem CID 11207194) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol
PubChem CID11207194
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol
SMILESOCC1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O)C1
InChIInChI=1S/C13H20O4/c14-8-9-6-10(15)12-11(7-9)16-13(17-12)4-2-1-3-5-13/h7,10-12,14-15H,1-6,8H2/t10-,11-,12+/m1/s1
InChIKeyMRMSSTDNRQUBMM-UTUOFQBUSA-N
XLogP1.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
The IUPAC name of (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol (CID 11207194) is (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol.
What is the SMILES notation for (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
The canonical SMILES for (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol is OCC1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O)C1.
What is the InChIKey of (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
The InChIKey is MRMSSTDNRQUBMM-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H20O4/c14-8-9-6-10(15)12-11(7-9)16-13(17-12)4-2-1-3-5-13/h7,10-12,14-15H,1-6,8H2/t10-,11-,12+/m1/s1.
What are the key properties of (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
(3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol has a molecular weight of 240.30 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol is sourced from PubChem (CID 11207194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).