(2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid

C14H26O4Si — CID 91012153

IUPAC(2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-8(13(15)16)11-9(7-10-12(11)17-10)18-19(5,6)14(2,3)4/h8-12H,7H2,1-6H3,(H,15,16)/t8-,9+,10-,11-,12-/m0/s1
InChIKeyZGPABZZZLNBNFG-OSUNSFLBSA-N
MW286.44 g/mol
LogP2.88
Rot. Bonds4

About (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid

(2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid (PubChem CID 91012153) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
PubChem CID91012153
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-8(13(15)16)11-9(7-10-12(11)17-10)18-19(5,6)14(2,3)4/h8-12H,7H2,1-6H3,(H,15,16)/t8-,9+,10-,11-,12-/m0/s1
InChIKeyZGPABZZZLNBNFG-OSUNSFLBSA-N
XLogP2.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
CID 11536801
Methyl((1r,2r,3r,5s)-3-{[tert-butyl(dimethyl)silyl]oxy}-6-oxabicyclo[3.1.0]hex-2-yl)fluoroacetate
CID 59434305
2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid
CID 87252342
methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
CID 89361153
(4aR,6R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 10685646
methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11594427
methyl (1S,2R,4S,5R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 11666392
2-[(1R,2R,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636552
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636557
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636561
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636562
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid (CID 91012153) is (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid is C[C@H](C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The InChIKey is ZGPABZZZLNBNFG-OSUNSFLBSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-8(13(15)16)11-9(7-10-12(11)17-10)18-19(5,6)14(2,3)4/h8-12H,7H2,1-6H3,(H,15,16)/t8-,9+,10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
(2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid has a molecular weight of 286.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid is sourced from PubChem (CID 91012153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).