(1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde

C26H48O4Si — CID 11166895

IUPAC(1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde
SMILESCC(C)[Si](OCC[C@]1(C)[C@H]2CCCC3(OCCO3)[C@]2(C)CC[C@@H]1C=O)(C(C)C)C(C)C
InChIInChI=1S/C26H48O4Si/c1-19(2)31(20(3)4,21(5)6)30-15-14-24(7)22(18-27)11-13-25(8)23(24)10-9-12-26(25)28-16-17-29-26/h18-23H,9-17H2,1-8H3/t22-,23-,24+,25-/m1/s1
InChIKeyTXLOGGJZIVIUGC-ZKGSSEMHSA-N
MW452.75 g/mol
LogP6.73
Rot. Bonds8

About (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde

(1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde (PubChem CID 11166895) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde
PubChem CID11166895
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde
SMILESCC(C)[Si](OCC[C@]1(C)[C@H]2CCCC3(OCCO3)[C@]2(C)CC[C@@H]1C=O)(C(C)C)C(C)C
InChIInChI=1S/C26H48O4Si/c1-19(2)31(20(3)4,21(5)6)30-15-14-24(7)22(18-27)11-13-25(8)23(24)10-9-12-26(25)28-16-17-29-26/h18-23H,9-17H2,1-8H3/t22-,23-,24+,25-/m1/s1
InChIKeyTXLOGGJZIVIUGC-ZKGSSEMHSA-N
XLogP6.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde?
The IUPAC name of (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde (CID 11166895) is (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde.
What is the SMILES notation for (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde?
The canonical SMILES for (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde is CC(C)[Si](OCC[C@]1(C)[C@H]2CCCC3(OCCO3)[C@]2(C)CC[C@@H]1C=O)(C(C)C)C(C)C.
What is the InChIKey of (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde?
The InChIKey is TXLOGGJZIVIUGC-ZKGSSEMHSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-19(2)31(20(3)4,21(5)6)30-15-14-24(7)22(18-27)11-13-25(8)23(24)10-9-12-26(25)28-16-17-29-26/h18-23H,9-17H2,1-8H3/t22-,23-,24+,25-/m1/s1.
What are the key properties of (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde?
(1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde has a molecular weight of 452.75 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde is sourced from PubChem (CID 11166895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).