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

C18H32O2Si — CID 11289821

IUPAC(4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C2=CC(=O)CC[C@]21C
InChIInChI=1S/C18H32O2Si/c1-13-8-9-16(20-21(6,7)17(2,3)4)15-12-14(19)10-11-18(13,15)5/h12-13,16H,8-11H2,1-7H3/t13-,16+,18+/m1/s1
InChIKeyZUZPVJFCPQKPOQ-SKDZVZGDSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds2

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

(4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11289821) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11289821
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C2=CC(=O)CC[C@]21C
InChIInChI=1S/C18H32O2Si/c1-13-8-9-16(20-21(6,7)17(2,3)4)15-12-14(19)10-11-18(13,15)5/h12-13,16H,8-11H2,1-7H3/t13-,16+,18+/m1/s1
InChIKeyZUZPVJFCPQKPOQ-SKDZVZGDSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11289821) is (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C2=CC(=O)CC[C@]21C.
What is the InChIKey of (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ZUZPVJFCPQKPOQ-SKDZVZGDSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13-8-9-16(20-21(6,7)17(2,3)4)15-12-14(19)10-11-18(13,15)5/h12-13,16H,8-11H2,1-7H3/t13-,16+,18+/m1/s1.
What are the key properties of (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11289821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).