(2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal

C25H46O2Si — CID 10971546

IUPAC(2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C25H46O2Si/c1-18-12-13-22-24(6,7)14-11-15-25(22,8)20(18)16-21(19(2)17-26)27-28(9,10)23(3,4)5/h12,17,19-22H,11,13-16H2,1-10H3/t19-,20+,21-,22+,25-/m1/s1
InChIKeyOESWTYIAAPFERM-YLYPHGCXSA-N
MW406.73 g/mol
LogP7.40
Rot. Bonds6

About (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal

(2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal (PubChem CID 10971546) has the molecular formula C25H46O2Si and a molecular weight of 406.73 g/mol. Its IUPAC name is (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal.

Molecular Properties

Compound Name(2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal
PubChem CID10971546
Molecular FormulaC25H46O2Si
Molecular Weight406.73 g/mol
Exact Mass406.33
IUPAC Name(2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C25H46O2Si/c1-18-12-13-22-24(6,7)14-11-15-25(22,8)20(18)16-21(19(2)17-26)27-28(9,10)23(3,4)5/h12,17,19-22H,11,13-16H2,1-10H3/t19-,20+,21-,22+,25-/m1/s1
InChIKeyOESWTYIAAPFERM-YLYPHGCXSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.73
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?
The IUPAC name of (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal (CID 10971546) is (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal.
What is the SMILES notation for (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?
The canonical SMILES for (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O.
What is the InChIKey of (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?
The InChIKey is OESWTYIAAPFERM-YLYPHGCXSA-N. The full InChI is InChI=1S/C25H46O2Si/c1-18-12-13-22-24(6,7)14-11-15-25(22,8)20(18)16-21(19(2)17-26)27-28(9,10)23(3,4)5/h12,17,19-22H,11,13-16H2,1-10H3/t19-,20+,21-,22+,25-/m1/s1.
What are the key properties of (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?
(2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal has a molecular weight of 406.73 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal is sourced from PubChem (CID 10971546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).