(2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

C18H32O3Si — CID 164676241

IUPAC(2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C(=O)/C(=C\O)CC[C@@H]2C1
InChIInChI=1S/C18H32O3Si/c1-17(2,3)22(5,6)21-15-9-10-18(4)14(11-15)8-7-13(12-19)16(18)20/h12,14-15,19H,7-11H2,1-6H3/b13-12-/t14-,15-,18-/m1/s1
InChIKeyDMPFDGAVJOVQGR-QJRVJNLSSA-N
MW324.54 g/mol
LogP4.99
Rot. Bonds2

About (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

(2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 164676241) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
PubChem CID164676241
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C(=O)/C(=C\O)CC[C@@H]2C1
InChIInChI=1S/C18H32O3Si/c1-17(2,3)22(5,6)21-15-9-10-18(4)14(11-15)8-7-13(12-19)16(18)20/h12,14-15,19H,7-11H2,1-6H3/b13-12-/t14-,15-,18-/m1/s1
InChIKeyDMPFDGAVJOVQGR-QJRVJNLSSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 164676241) is (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C(=O)/C(=C\O)CC[C@@H]2C1.
What is the InChIKey of (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The InChIKey is DMPFDGAVJOVQGR-QJRVJNLSSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-17(2,3)22(5,6)21-15-9-10-18(4)14(11-15)8-7-13(12-19)16(18)20/h12,14-15,19H,7-11H2,1-6H3/b13-12-/t14-,15-,18-/m1/s1.
What are the key properties of (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
(2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 324.54 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 164676241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).