(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C19H34O3Si — CID 11209953

IUPAC(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21CCCO
InChIInChI=1S/C19H34O3Si/c1-18(2,3)23(4,5)22-17-9-6-8-15-14-16(21)10-12-19(15,17)11-7-13-20/h14,17,20H,6-13H2,1-5H3/t17-,19-/m0/s1
InChIKeyGCYURKJZQDTHIV-HKUYNNGSSA-N
MW338.56 g/mol
LogP4.61
Rot. Bonds5

About (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11209953) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11209953
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21CCCO
InChIInChI=1S/C19H34O3Si/c1-18(2,3)23(4,5)22-17-9-6-8-15-14-16(21)10-12-19(15,17)11-7-13-20/h14,17,20H,6-13H2,1-5H3/t17-,19-/m0/s1
InChIKeyGCYURKJZQDTHIV-HKUYNNGSSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11209953) is (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21CCCO.
What is the InChIKey of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is GCYURKJZQDTHIV-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-18(2,3)23(4,5)22-17-9-6-8-15-14-16(21)10-12-19(15,17)11-7-13-20/h14,17,20H,6-13H2,1-5H3/t17-,19-/m0/s1.
What are the key properties of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 338.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11209953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).