5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol

C33H38O6 — CID 14885464

IUPAC5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol
SMILESOC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C2OC3(CCCCC3)OC12
InChIInChI=1S/C33H38O6/c34-27-28(35-21-24-13-5-1-6-14-24)30(36-22-25-15-7-2-8-16-25)31(37-23-26-17-9-3-10-18-26)32-29(27)38-33(39-32)19-11-4-12-20-33/h1-3,5-10,13-18,27-32,34H,4,11-12,19-23H2
InChIKeyWINUVKMIYAHWIH-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.56
Rot. Bonds9

About 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol

5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol (PubChem CID 14885464) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol
PubChem CID14885464
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol
SMILESOC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C2OC3(CCCCC3)OC12
InChIInChI=1S/C33H38O6/c34-27-28(35-21-24-13-5-1-6-14-24)30(36-22-25-15-7-2-8-16-25)31(37-23-26-17-9-3-10-18-26)32-29(27)38-33(39-32)19-11-4-12-20-33/h1-3,5-10,13-18,27-32,34H,4,11-12,19-23H2
InChIKeyWINUVKMIYAHWIH-UHFFFAOYSA-N
XLogP5.56
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
The IUPAC name of 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol (CID 14885464) is 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol.
What is the SMILES notation for 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
The canonical SMILES for 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol is OC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C2OC3(CCCCC3)OC12.
What is the InChIKey of 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
The InChIKey is WINUVKMIYAHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c34-27-28(35-21-24-13-5-1-6-14-24)30(36-22-25-15-7-2-8-16-25)31(37-23-26-17-9-3-10-18-26)32-29(27)38-33(39-32)19-11-4-12-20-33/h1-3,5-10,13-18,27-32,34H,4,11-12,19-23H2.
What are the key properties of 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol?
5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol has a molecular weight of 530.66 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol is sourced from PubChem (CID 14885464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).