(4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one

C19H32O3Si — CID 12044257

IUPAC(4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1C(=O)C=C[C@@H]2O
InChIInChI=1S/C19H32O3Si/c1-7-14-10-13(12-22-23(5,6)19(2,3)4)11-15-16(20)8-9-17(21)18(14)15/h8-10,14-16,18,20H,7,11-12H2,1-6H3/t14-,15-,16-,18-/m0/s1
InChIKeyAPQPCQFQFJPWBC-OVWQWFNUSA-N
MW336.55 g/mol
LogP4.10
Rot. Bonds4

About (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one

(4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 12044257) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID12044257
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1C(=O)C=C[C@@H]2O
InChIInChI=1S/C19H32O3Si/c1-7-14-10-13(12-22-23(5,6)19(2,3)4)11-15-16(20)8-9-17(21)18(14)15/h8-10,14-16,18,20H,7,11-12H2,1-6H3/t14-,15-,16-,18-/m0/s1
InChIKeyAPQPCQFQFJPWBC-OVWQWFNUSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one (CID 12044257) is (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one is CC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1C(=O)C=C[C@@H]2O.
What is the InChIKey of (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is APQPCQFQFJPWBC-OVWQWFNUSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-7-14-10-13(12-22-23(5,6)19(2,3)4)11-15-16(20)8-9-17(21)18(14)15/h8-10,14-16,18,20H,7,11-12H2,1-6H3/t14-,15-,16-,18-/m0/s1.
What are the key properties of (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
(4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 336.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 12044257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).