(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one

C18H34O6Si — CID 59053156

IUPAC(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one
SMILESCOCO[C@H]1C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)C(CO)(CO)[C@@H]12
InChIInChI=1S/C18H34O6Si/c1-16(2,3)25(6,7)24-17(4)8-12(23-11-22-5)13-14(17)15(21)18(13,9-19)10-20/h12-14,19-20H,8-11H2,1-7H3/t12-,13-,14+,17-/m0/s1
InChIKeyPQEPWBGXORMMJA-ZJOBFFGXSA-N
MW374.55 g/mol
LogP1.95
Rot. Bonds7

About (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one

(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one (PubChem CID 59053156) has the molecular formula C18H34O6Si and a molecular weight of 374.55 g/mol. Its IUPAC name is (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one
PubChem CID59053156
Molecular FormulaC18H34O6Si
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one
SMILESCOCO[C@H]1C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)C(CO)(CO)[C@@H]12
InChIInChI=1S/C18H34O6Si/c1-16(2,3)25(6,7)24-17(4)8-12(23-11-22-5)13-14(17)15(21)18(13,9-19)10-20/h12-14,19-20H,8-11H2,1-7H3/t12-,13-,14+,17-/m0/s1
InChIKeyPQEPWBGXORMMJA-ZJOBFFGXSA-N
XLogP1.95
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one with MolForge

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Related Compounds

(1R,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2-methyl-7-methylidenebicyclo[3.2.0]heptane-6,6-dicarbaldehyde
CID 71770386
[(1R,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)cyclopentyl]methanol
CID 172645705
6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one
CID 146166965
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 11054391
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 10070898
(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
CID 10641082
(1S,3S,4R,5R,6R)-3-(methoxymethoxy)-5,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 101093481
(1R,2R,3S,4S,5R)-1-(hydroxymethyl)-2,3,4,5-tetrakis(methoxymethoxy)cyclohexan-1-ol
CID 25170089
[(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate
CID 10007095
tert-butyl-dimethyl-[1-methyl-2-[(1R)-1-phenylpropyl]cyclopropyl]oxysilane
CID 10902806

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one (CID 59053156) is (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one is COCO[C@H]1C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)C(CO)(CO)[C@@H]12.
What is the InChIKey of (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one?
The InChIKey is PQEPWBGXORMMJA-ZJOBFFGXSA-N. The full InChI is InChI=1S/C18H34O6Si/c1-16(2,3)25(6,7)24-17(4)8-12(23-11-22-5)13-14(17)15(21)18(13,9-19)10-20/h12-14,19-20H,8-11H2,1-7H3/t12-,13-,14+,17-/m0/s1.
What are the key properties of (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one?
(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one has a molecular weight of 374.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 59053156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).