(3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

C18H30O3Si — CID 10881823

IUPAC(3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=CC2=CC(=O)[C@H](O)C[C@@]21C
InChIInChI=1S/C18H30O3Si/c1-12-16(21-22(6,7)17(2,3)4)9-8-13-10-14(19)15(20)11-18(12,13)5/h8-10,12,15-16,20H,11H2,1-7H3/t12-,15+,16-,18+/m0/s1
InChIKeyFTBUDVYWLOWTAM-OBZJAWTPSA-N
MW322.52 g/mol
LogP3.85
Rot. Bonds2

About (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

(3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 10881823) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID10881823
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=CC2=CC(=O)[C@H](O)C[C@@]21C
InChIInChI=1S/C18H30O3Si/c1-12-16(21-22(6,7)17(2,3)4)9-8-13-10-14(19)15(20)11-18(12,13)5/h8-10,12,15-16,20H,11H2,1-7H3/t12-,15+,16-,18+/m0/s1
InChIKeyFTBUDVYWLOWTAM-OBZJAWTPSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.85
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 (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (CID 10881823) is (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=CC2=CC(=O)[C@H](O)C[C@@]21C.
What is the InChIKey of (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is FTBUDVYWLOWTAM-OBZJAWTPSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-12-16(21-22(6,7)17(2,3)4)9-8-13-10-14(19)15(20)11-18(12,13)5/h8-10,12,15-16,20H,11H2,1-7H3/t12-,15+,16-,18+/m0/s1.
What are the key properties of (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
(3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 322.52 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,5-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 10881823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).