[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol

C25H46O4Si — CID 11662117

IUPAC[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol
SMILESCC(C)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)CC[C@@]21C
InChIInChI=1S/C25H46O4Si/c1-16(2)19-21-20(27-23(6,7)28-21)17-14-18(29-30(10,11)22(3,4)5)24(8,15-26)12-13-25(17,19)9/h14,16,18-21,26H,12-13,15H2,1-11H3/t18-,19-,20+,21-,24+,25-/m0/s1
InChIKeyXWCPJJZETJJCNX-SKKGOUAMSA-N
MW438.73 g/mol
LogP5.91
Rot. Bonds4

About [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol

[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol (PubChem CID 11662117) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol
PubChem CID11662117
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol
SMILESCC(C)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)CC[C@@]21C
InChIInChI=1S/C25H46O4Si/c1-16(2)19-21-20(27-23(6,7)28-21)17-14-18(29-30(10,11)22(3,4)5)24(8,15-26)12-13-25(17,19)9/h14,16,18-21,26H,12-13,15H2,1-11H3/t18-,19-,20+,21-,24+,25-/m0/s1
InChIKeyXWCPJJZETJJCNX-SKKGOUAMSA-N
XLogP5.91
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol (CID 11662117) is [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol is CC(C)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)CC[C@@]21C.
What is the InChIKey of [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol?
The InChIKey is XWCPJJZETJJCNX-SKKGOUAMSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-16(2)19-21-20(27-23(6,7)28-21)17-14-18(29-30(10,11)22(3,4)5)24(8,15-26)12-13-25(17,19)9/h14,16,18-21,26H,12-13,15H2,1-11H3/t18-,19-,20+,21-,24+,25-/m0/s1.
What are the key properties of [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol?
[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol has a molecular weight of 438.73 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 11662117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).