(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid

C22H44O7Si2 — CID 67567645

IUPAC(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid
SMILESCCC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC1(C(=O)O)C(=O)O
InChIInChI=1S/C22H44O7Si2/c1-12-14-17(29-31(10,11)21(5,6)7)16(23)15(28-30(8,9)20(2,3)4)13-22(14,18(24)25)19(26)27/h14-17,23H,12-13H2,1-11H3,(H,24,25)(H,26,27)/t14?,15-,16-,17-/m1/s1
InChIKeyQTXHXPZBJMCBJT-XMMHPARDSA-N
MW476.76 g/mol
LogP4.71
Rot. Bonds7

About (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid

(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid (PubChem CID 67567645) has the molecular formula C22H44O7Si2 and a molecular weight of 476.76 g/mol. Its IUPAC name is (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid
PubChem CID67567645
Molecular FormulaC22H44O7Si2
Molecular Weight476.76 g/mol
Exact Mass476.26
IUPAC Name(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid
SMILESCCC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC1(C(=O)O)C(=O)O
InChIInChI=1S/C22H44O7Si2/c1-12-14-17(29-31(10,11)21(5,6)7)16(23)15(28-30(8,9)20(2,3)4)13-22(14,18(24)25)19(26)27/h14-17,23H,12-13H2,1-11H3,(H,24,25)(H,26,27)/t14?,15-,16-,17-/m1/s1
InChIKeyQTXHXPZBJMCBJT-XMMHPARDSA-N
XLogP4.71
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.76
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid?
The IUPAC name of (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid (CID 67567645) is (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid is CCC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CC1(C(=O)O)C(=O)O.
What is the InChIKey of (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid?
The InChIKey is QTXHXPZBJMCBJT-XMMHPARDSA-N. The full InChI is InChI=1S/C22H44O7Si2/c1-12-14-17(29-31(10,11)21(5,6)7)16(23)15(28-30(8,9)20(2,3)4)13-22(14,18(24)25)19(26)27/h14-17,23H,12-13H2,1-11H3,(H,24,25)(H,26,27)/t14?,15-,16-,17-/m1/s1.
What are the key properties of (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid?
(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid has a molecular weight of 476.76 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 67567645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).