(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C21H38O3Si — CID 11014025

IUPAC(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC2=CC(=O)[C@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C21H38O3Si/c1-14-18(24-25(8,9)19(2,3)4)11-10-15-12-17(22)16(20(5,6)23)13-21(14,15)7/h12,14,16,18,23H,10-11,13H2,1-9H3/t14-,16+,18+,21+/m0/s1
InChIKeyDHSWNSCWJTTWQU-BHNHYPNCSA-N
MW366.62 g/mol
LogP5.10
Rot. Bonds3

About (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11014025) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11014025
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC2=CC(=O)[C@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C21H38O3Si/c1-14-18(24-25(8,9)19(2,3)4)11-10-15-12-17(22)16(20(5,6)23)13-21(14,15)7/h12,14,16,18,23H,10-11,13H2,1-9H3/t14-,16+,18+,21+/m0/s1
InChIKeyDHSWNSCWJTTWQU-BHNHYPNCSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Related Compounds

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CID 70168738
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11014025) is (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC2=CC(=O)[C@H](C(C)(C)O)C[C@@]21C.
What is the InChIKey of (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is DHSWNSCWJTTWQU-BHNHYPNCSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-14-18(24-25(8,9)19(2,3)4)11-10-15-12-17(22)16(20(5,6)23)13-21(14,15)7/h12,14,16,18,23H,10-11,13H2,1-9H3/t14-,16+,18+,21+/m0/s1.
What are the key properties of (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 366.62 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11014025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).