ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

C25H32O6Si — CID 101336180

IUPACethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H](O)[C@H](O1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C25H32O6Si/c1-5-28-23(27)25-16-20(26)22(31-25)21(30-25)17-29-32(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22,26H,5,16-17H2,1-4H3/t20-,21-,22-,25-/m0/s1
InChIKeyHKXUUJAFYXVHIF-UEOMBKFZSA-N
MW456.61 g/mol
LogP2.37
Rot. Bonds7

About ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 101336180) has the molecular formula C25H32O6Si and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID101336180
Molecular FormulaC25H32O6Si
Molecular Weight456.61 g/mol
Exact Mass456.20
IUPAC Nameethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H](O)[C@H](O1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C25H32O6Si/c1-5-28-23(27)25-16-20(26)22(31-25)21(30-25)17-29-32(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22,26H,5,16-17H2,1-4H3/t20-,21-,22-,25-/m0/s1
InChIKeyHKXUUJAFYXVHIF-UEOMBKFZSA-N
XLogP2.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831448
ethyl (4S,4aS,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate
CID 102260340
ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102120982
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
ethyl (3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidine-5-carboxylate
CID 23247083
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767
(2R,3S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxyoxane-3,4-diol
CID 11683418

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (CID 101336180) is ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)[C@]12C[C@H](O)[C@H](O1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2.
What is the InChIKey of ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is HKXUUJAFYXVHIF-UEOMBKFZSA-N. The full InChI is InChI=1S/C25H32O6Si/c1-5-28-23(27)25-16-20(26)22(31-25)21(30-25)17-29-32(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22,26H,5,16-17H2,1-4H3/t20-,21-,22-,25-/m0/s1.
What are the key properties of ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 101336180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).