[(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane

C33H46O4S2Si — CID 10995583

IUPAC[(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2CCC3(O[C@H]2C[C@H]1OC1CCCCO1)SCCCS3)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H46O4S2Si/c1-32(2,3)40(25-13-6-4-7-14-25,26-15-8-5-9-16-26)35-24-28-27-18-19-33(38-21-12-22-39-33)37-30(27)23-29(28)36-31-17-10-11-20-34-31/h4-9,13-16,27-31H,10-12,17-24H2,1-3H3/t27-,28-,29-,30+,31?/m1/s1
InChIKeyDKPOXEMABZIQRE-KPMCQBAUSA-N
MW598.95 g/mol
LogP6.81
Rot. Bonds7

About [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane

[(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 10995583) has the molecular formula C33H46O4S2Si and a molecular weight of 598.95 g/mol. Its IUPAC name is [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID10995583
Molecular FormulaC33H46O4S2Si
Molecular Weight598.95 g/mol
Exact Mass598.26
IUPAC Name[(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2CCC3(O[C@H]2C[C@H]1OC1CCCCO1)SCCCS3)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H46O4S2Si/c1-32(2,3)40(25-13-6-4-7-14-25,26-15-8-5-9-16-26)35-24-28-27-18-19-33(38-21-12-22-39-33)37-30(27)23-29(28)36-31-17-10-11-20-34-31/h4-9,13-16,27-31H,10-12,17-24H2,1-3H3/t27-,28-,29-,30+,31?/m1/s1
InChIKeyDKPOXEMABZIQRE-KPMCQBAUSA-N
XLogP6.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane (CID 10995583) is [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OC[C@@H]1[C@H]2CCC3(O[C@H]2C[C@H]1OC1CCCCO1)SCCCS3)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is DKPOXEMABZIQRE-KPMCQBAUSA-N. The full InChI is InChI=1S/C33H46O4S2Si/c1-32(2,3)40(25-13-6-4-7-14-25,26-15-8-5-9-16-26)35-24-28-27-18-19-33(38-21-12-22-39-33)37-30(27)23-29(28)36-31-17-10-11-20-34-31/h4-9,13-16,27-31H,10-12,17-24H2,1-3H3/t27-,28-,29-,30+,31?/m1/s1.
What are the key properties of [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane?
[(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 598.95 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'aR,5'S,6'R,7'aS)-6'-(oxan-2-yloxy)spiro[1,3-dithiane-2,2'-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran]-5'-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 10995583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).