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

C33H38O6 — CID 69224621

IUPAC(3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H38O6/c34-27-28(35-21-24-13-5-1-6-14-24)30(37-23-26-17-9-3-10-18-26)32-31(38-33(39-32)19-11-4-12-20-33)29(27)36-22-25-15-7-2-8-16-25/h1-3,5-10,13-18,27-32,34H,4,11-12,19-23H2/t27-,28-,29+,30+,31+,32-/m0/s1
InChIKeyFGTCQPYPEHVAED-WTBLUJIGSA-N
MW530.66 g/mol
LogP5.56
Rot. Bonds9

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

(3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol (PubChem CID 69224621) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol.

Molecular Properties

Compound Name(3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
PubChem CID69224621
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name(3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H38O6/c34-27-28(35-21-24-13-5-1-6-14-24)30(37-23-26-17-9-3-10-18-26)32-31(38-33(39-32)19-11-4-12-20-33)29(27)36-22-25-15-7-2-8-16-25/h1-3,5-10,13-18,27-32,34H,4,11-12,19-23H2/t27-,28-,29+,30+,31+,32-/m0/s1
InChIKeyFGTCQPYPEHVAED-WTBLUJIGSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol?
The IUPAC name of (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol (CID 69224621) is (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol.
What is the SMILES notation for (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol?
The canonical SMILES for (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol is O[C@@H]1[C@@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol?
The InChIKey is FGTCQPYPEHVAED-WTBLUJIGSA-N. The full InChI is InChI=1S/C33H38O6/c34-27-28(35-21-24-13-5-1-6-14-24)30(37-23-26-17-9-3-10-18-26)32-31(38-33(39-32)19-11-4-12-20-33)29(27)36-22-25-15-7-2-8-16-25/h1-3,5-10,13-18,27-32,34H,4,11-12,19-23H2/t27-,28-,29+,30+,31+,32-/m0/s1.
What are the key properties of (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol?
(3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-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 (3aR,4R,5S,6S,7R,7aS)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol is sourced from PubChem (CID 69224621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).