(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one

C20H37NO4Si — CID 10548021

IUPAC(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H]1C1CCCC(O)C1OC2(C)C
InChIInChI=1S/C20H37NO4Si/c1-12(25-26(7,8)19(2,3)4)15-16-13-10-9-11-14(22)17(13)24-20(5,6)21(16)18(15)23/h12-17,22H,9-11H2,1-8H3/t12-,13?,14?,15-,16-,17?/m1/s1
InChIKeyFTCRDPJMWKJKHV-QLOQYZEMSA-N
MW383.61 g/mol
LogP3.52
Rot. Bonds3

About (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one

(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one (PubChem CID 10548021) has the molecular formula C20H37NO4Si and a molecular weight of 383.61 g/mol. Its IUPAC name is (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one.

Molecular Properties

Compound Name(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
PubChem CID10548021
Molecular FormulaC20H37NO4Si
Molecular Weight383.61 g/mol
Exact Mass383.25
IUPAC Name(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H]1C1CCCC(O)C1OC2(C)C
InChIInChI=1S/C20H37NO4Si/c1-12(25-26(7,8)19(2,3)4)15-16-13-10-9-11-14(22)17(13)24-20(5,6)21(16)18(15)23/h12-17,22H,9-11H2,1-8H3/t12-,13?,14?,15-,16-,17?/m1/s1
InChIKeyFTCRDPJMWKJKHV-QLOQYZEMSA-N
XLogP3.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.61
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,4R)-4-hydroxy-3-oxooxan-2-yl]azetidin-2-one
CID 67784044
(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 57370265
(3S,6S,7R,12S,15R,18S,21S,22R)-15-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7,9,9,22,24,24-hexamethyl-3,12,18-tri(propan-2-yl)-8,23-dioxa-1,4,10,13,16,19-hexazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone
CID 11274357
(4S,5R,6S)-3-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 139631663
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
CID 100993255
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908531
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70356134
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 177385780
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851424
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
The IUPAC name of (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one (CID 10548021) is (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one.
What is the SMILES notation for (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
The canonical SMILES for (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H]1C1CCCC(O)C1OC2(C)C.
What is the InChIKey of (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
The InChIKey is FTCRDPJMWKJKHV-QLOQYZEMSA-N. The full InChI is InChI=1S/C20H37NO4Si/c1-12(25-26(7,8)19(2,3)4)15-16-13-10-9-11-14(22)17(13)24-20(5,6)21(16)18(15)23/h12-17,22H,9-11H2,1-8H3/t12-,13?,14?,15-,16-,17?/m1/s1.
What are the key properties of (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one?
(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one has a molecular weight of 383.61 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-hydroxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one is sourced from PubChem (CID 10548021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).