1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol

C20H36O4Si — CID 134951152

IUPAC1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](C3(O)CCCCC3)[C@@H]2O1
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(19(4,5)6)23-14-16-17(24-25)15(10-13-22-16)20(21)11-8-7-9-12-20/h10,13,15-17,21H,7-9,11-12,14H2,1-6H3/t15-,16-,17+/m1/s1
InChIKeyFVGUFMMZDNONFH-ZACQAIPSSA-N
MW368.59 g/mol
LogP4.67
Rot. Bonds1

About 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol

1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol (PubChem CID 134951152) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol
PubChem CID134951152
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](C3(O)CCCCC3)[C@@H]2O1
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(19(4,5)6)23-14-16-17(24-25)15(10-13-22-16)20(21)11-8-7-9-12-20/h10,13,15-17,21H,7-9,11-12,14H2,1-6H3/t15-,16-,17+/m1/s1
InChIKeyFVGUFMMZDNONFH-ZACQAIPSSA-N
XLogP4.67
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol?
The IUPAC name of 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol (CID 134951152) is 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](C3(O)CCCCC3)[C@@H]2O1.
What is the InChIKey of 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol?
The InChIKey is FVGUFMMZDNONFH-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-18(2,3)25(19(4,5)6)23-14-16-17(24-25)15(10-13-22-16)20(21)11-8-7-9-12-20/h10,13,15-17,21H,7-9,11-12,14H2,1-6H3/t15-,16-,17+/m1/s1.
What are the key properties of 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol?
1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol has a molecular weight of 368.59 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 134951152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).