(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol

C43H68O5Si2 — CID 90423366

IUPAC(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1O
InChIInChI=1S/C43H68O5Si2/c1-39(2,3)49(9,10)47-28-24-32-31-33(48-50(40(4,5)6,34-17-13-11-14-18-34)35-19-15-12-16-20-35)21-25-41(32,7)36-22-26-42(8)37(38(36)44)23-27-43(42)45-29-30-46-43/h11-20,32-33,36-38,44H,21-31H2,1-10H3/t32-,33-,36-,37-,38+,41-,42-/m0/s1
InChIKeyCSZSYFAJURXPOK-MFTVVXSKSA-N
MW721.18 g/mol
LogP9.08
Rot. Bonds9

About (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol

(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol (PubChem CID 90423366) has the molecular formula C43H68O5Si2 and a molecular weight of 721.18 g/mol. Its IUPAC name is (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol.

Molecular Properties

Compound Name(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol
PubChem CID90423366
Molecular FormulaC43H68O5Si2
Molecular Weight721.18 g/mol
Exact Mass720.46
IUPAC Name(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1O
InChIInChI=1S/C43H68O5Si2/c1-39(2,3)49(9,10)47-28-24-32-31-33(48-50(40(4,5)6,34-17-13-11-14-18-34)35-19-15-12-16-20-35)21-25-41(32,7)36-22-26-42(8)37(38(36)44)23-27-43(42)45-29-30-46-43/h11-20,32-33,36-38,44H,21-31H2,1-10H3/t32-,33-,36-,37-,38+,41-,42-/m0/s1
InChIKeyCSZSYFAJURXPOK-MFTVVXSKSA-N
XLogP9.08
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.18
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol?
The IUPAC name of (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol (CID 90423366) is (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol.
What is the SMILES notation for (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol?
The canonical SMILES for (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol is CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1O.
What is the InChIKey of (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol?
The InChIKey is CSZSYFAJURXPOK-MFTVVXSKSA-N. The full InChI is InChI=1S/C43H68O5Si2/c1-39(2,3)49(9,10)47-28-24-32-31-33(48-50(40(4,5)6,34-17-13-11-14-18-34)35-19-15-12-16-20-35)21-25-41(32,7)36-22-26-42(8)37(38(36)44)23-27-43(42)45-29-30-46-43/h11-20,32-33,36-38,44H,21-31H2,1-10H3/t32-,33-,36-,37-,38+,41-,42-/m0/s1.
What are the key properties of (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol?
(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol has a molecular weight of 721.18 g/mol, XLogP of 9.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol is sourced from PubChem (CID 90423366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).