(6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one

C19H34O2Si — CID 101073825

IUPAC(6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC(C)[Si](O[C@@H]1[C@@H]2CC(=O)C=C2CC1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H34O2Si/c1-12(2)22(13(3)4,14(5)6)21-18-17-10-16(20)9-15(17)11-19(18,7)8/h9,12-14,17-18H,10-11H2,1-8H3/t17-,18-/m1/s1
InChIKeyHTEKLQHTKLVRSJ-QZTJIDSGSA-N
MW322.57 g/mol
LogP5.49
Rot. Bonds5

About (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one

(6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 101073825) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID101073825
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC(C)[Si](O[C@@H]1[C@@H]2CC(=O)C=C2CC1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H34O2Si/c1-12(2)22(13(3)4,14(5)6)21-18-17-10-16(20)9-15(17)11-19(18,7)8/h9,12-14,17-18H,10-11H2,1-8H3/t17-,18-/m1/s1
InChIKeyHTEKLQHTKLVRSJ-QZTJIDSGSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11543713
4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylsilyl-1,4,6,6a-tetrahydropentalen-2-one
CID 13540138
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 53472949
(2R)-2-[2-[(1S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohex-3-en-1-one
CID 57413056
1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993791
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993792
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]non-3-en-2-one
CID 101385413
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]non-3-en-2-one
CID 101385414
4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylgermyl-1,4,6,6a-tetrahydropentalen-2-one
CID 135006845

Frequently Asked Questions

What is the IUPAC name of (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one (CID 101073825) is (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one is CC(C)[Si](O[C@@H]1[C@@H]2CC(=O)C=C2CC1(C)C)(C(C)C)C(C)C.
What is the InChIKey of (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is HTEKLQHTKLVRSJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-12(2)22(13(3)4,14(5)6)21-18-17-10-16(20)9-15(17)11-19(18,7)8/h9,12-14,17-18H,10-11H2,1-8H3/t17-,18-/m1/s1.
What are the key properties of (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
(6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 322.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR)-5,5-dimethyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 101073825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).