2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole

C31H45NO6SSi2 — CID 101247340

IUPAC2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3cc4ccccc4n3S(=O)(=O)c3ccccc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C31H45NO6SSi2/c1-21(2)40(22(3)4)35-20-31-30(37-41(38-40,23(5)6)24(7)8)19-29(36-31)28-18-25-14-12-13-17-27(25)32(28)39(33,34)26-15-10-9-11-16-26/h9-18,21-24,29-31H,19-20H2,1-8H3/t29-,30+,31-/m1/s1
InChIKeyUVCBPISZCDPGHY-MJSOWUPRSA-N
MW615.94 g/mol
LogP7.66
Rot. Bonds7

About 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole

2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole (PubChem CID 101247340) has the molecular formula C31H45NO6SSi2 and a molecular weight of 615.94 g/mol. Its IUPAC name is 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole.

Molecular Properties

Compound Name2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole
PubChem CID101247340
Molecular FormulaC31H45NO6SSi2
Molecular Weight615.94 g/mol
Exact Mass615.25
IUPAC Name2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3cc4ccccc4n3S(=O)(=O)c3ccccc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C31H45NO6SSi2/c1-21(2)40(22(3)4)35-20-31-30(37-41(38-40,23(5)6)24(7)8)19-29(36-31)28-18-25-14-12-13-17-27(25)32(28)39(33,34)26-15-10-9-11-16-26/h9-18,21-24,29-31H,19-20H2,1-8H3/t29-,30+,31-/m1/s1
InChIKeyUVCBPISZCDPGHY-MJSOWUPRSA-N
XLogP7.66
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.94
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole?
The IUPAC name of 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole (CID 101247340) is 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole.
What is the SMILES notation for 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole?
The canonical SMILES for 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3cc4ccccc4n3S(=O)(=O)c3ccccc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole?
The InChIKey is UVCBPISZCDPGHY-MJSOWUPRSA-N. The full InChI is InChI=1S/C31H45NO6SSi2/c1-21(2)40(22(3)4)35-20-31-30(37-41(38-40,23(5)6)24(7)8)19-29(36-31)28-18-25-14-12-13-17-27(25)32(28)39(33,34)26-15-10-9-11-16-26/h9-18,21-24,29-31H,19-20H2,1-8H3/t29-,30+,31-/m1/s1.
What are the key properties of 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole?
2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole has a molecular weight of 615.94 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1-(benzenesulfonyl)indole is sourced from PubChem (CID 101247340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).