(3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol

C28H38O6Si — CID 44968066

IUPAC(3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
SMILESCC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H38O6Si/c1-27(2,3)35(19-13-7-4-8-14-19,20-15-9-5-10-16-20)34-25-23(31)21(29)22(30)24-26(25)33-28(32-24)17-11-6-12-18-28/h4-5,7-10,13-16,21-26,29-31H,6,11-12,17-18H2,1-3H3/t21-,22-,23+,24+,25-,26+/m0/s1
InChIKeyUJUDUKITQSUDMG-KTKTTYTDSA-N
MW498.69 g/mol
LogP2.47
Rot. Bonds4

About (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol

(3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol (PubChem CID 44968066) has the molecular formula C28H38O6Si and a molecular weight of 498.69 g/mol. Its IUPAC name is (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol.

Molecular Properties

Compound Name(3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
PubChem CID44968066
Molecular FormulaC28H38O6Si
Molecular Weight498.69 g/mol
Exact Mass498.24
IUPAC Name(3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
SMILESCC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H38O6Si/c1-27(2,3)35(19-13-7-4-8-14-19,20-15-9-5-10-16-20)34-25-23(31)21(29)22(30)24-26(25)33-28(32-24)17-11-6-12-18-28/h4-5,7-10,13-16,21-26,29-31H,6,11-12,17-18H2,1-3H3/t21-,22-,23+,24+,25-,26+/m0/s1
InChIKeyUJUDUKITQSUDMG-KTKTTYTDSA-N
XLogP2.47
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
The IUPAC name of (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol (CID 44968066) is (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol.
What is the SMILES notation for (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
The canonical SMILES for (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol is CC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]21)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
The InChIKey is UJUDUKITQSUDMG-KTKTTYTDSA-N. The full InChI is InChI=1S/C28H38O6Si/c1-27(2,3)35(19-13-7-4-8-14-19,20-15-9-5-10-16-20)34-25-23(31)21(29)22(30)24-26(25)33-28(32-24)17-11-6-12-18-28/h4-5,7-10,13-16,21-26,29-31H,6,11-12,17-18H2,1-3H3/t21-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
(3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol has a molecular weight of 498.69 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6R,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol is sourced from PubChem (CID 44968066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).