[(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C21H38O2Si — CID 57098526

IUPAC[(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCC=CC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](C=CC(C)[C@@H]2CO)C1
InChIInChI=1S/C21H38O2Si/c1-8-9-16-12-17-11-10-15(2)18(14-22)20(17)19(13-16)23-24(6,7)21(3,4)5/h8-11,15-20,22H,12-14H2,1-7H3/t15?,16?,17-,18-,19-,20-/m0/s1
InChIKeyUGNFQYCPEFDFQK-UDNSVAPOSA-N
MW350.62 g/mol
LogP5.41
Rot. Bonds4

About [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 57098526) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID57098526
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name[(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCC=CC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](C=CC(C)[C@@H]2CO)C1
InChIInChI=1S/C21H38O2Si/c1-8-9-16-12-17-11-10-15(2)18(14-22)20(17)19(13-16)23-24(6,7)21(3,4)5/h8-11,15-20,22H,12-14H2,1-7H3/t15?,16?,17-,18-,19-,20-/m0/s1
InChIKeyUGNFQYCPEFDFQK-UDNSVAPOSA-N
XLogP5.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 57098526) is [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is CC=CC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](C=CC(C)[C@@H]2CO)C1.
What is the InChIKey of [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is UGNFQYCPEFDFQK-UDNSVAPOSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-8-9-16-12-17-11-10-15(2)18(14-22)20(17)19(13-16)23-24(6,7)21(3,4)5/h8-11,15-20,22H,12-14H2,1-7H3/t15?,16?,17-,18-,19-,20-/m0/s1.
What are the key properties of [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
[(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 350.62 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 57098526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).