5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal

C23H40O5Si — CID 140808405

IUPAC5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal
SMILESCC(C)[Si](OC1C=CC(=O)[C@]2(CCCCC=O)OC(C)(C)O[C@H]12)(C(C)C)C(C)C
InChIInChI=1S/C23H40O5Si/c1-16(2)29(17(3)4,18(5)6)27-19-12-13-20(25)23(14-10-9-11-15-24)21(19)26-22(7,8)28-23/h12-13,15-19,21H,9-11,14H2,1-8H3/t19?,21-,23+/m1/s1
InChIKeyOXKZIRFTDJKIHT-LVPCDLKWSA-N
MW424.65 g/mol
LogP5.34
Rot. Bonds10

About 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal

5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal (PubChem CID 140808405) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal.

Molecular Properties

Compound Name5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal
PubChem CID140808405
Molecular FormulaC23H40O5Si
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Name5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal
SMILESCC(C)[Si](OC1C=CC(=O)[C@]2(CCCCC=O)OC(C)(C)O[C@H]12)(C(C)C)C(C)C
InChIInChI=1S/C23H40O5Si/c1-16(2)29(17(3)4,18(5)6)27-19-12-13-20(25)23(14-10-9-11-15-24)21(19)26-22(7,8)28-23/h12-13,15-19,21H,9-11,14H2,1-8H3/t19?,21-,23+/m1/s1
InChIKeyOXKZIRFTDJKIHT-LVPCDLKWSA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal?
The IUPAC name of 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal (CID 140808405) is 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal.
What is the SMILES notation for 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal?
The canonical SMILES for 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal is CC(C)[Si](OC1C=CC(=O)[C@]2(CCCCC=O)OC(C)(C)O[C@H]12)(C(C)C)C(C)C.
What is the InChIKey of 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal?
The InChIKey is OXKZIRFTDJKIHT-LVPCDLKWSA-N. The full InChI is InChI=1S/C23H40O5Si/c1-16(2)29(17(3)4,18(5)6)27-19-12-13-20(25)23(14-10-9-11-15-24)21(19)26-22(7,8)28-23/h12-13,15-19,21H,9-11,14H2,1-8H3/t19?,21-,23+/m1/s1.
What are the key properties of 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal?
5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal has a molecular weight of 424.65 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aR)-2,2-dimethyl-4-oxo-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-3a-yl]pentanal is sourced from PubChem (CID 140808405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).