trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid

C19H40O6Si2 — CID 15344854

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C19H40O6Si2/c1-17(2,3)26(7,8)24-13-11-19(23,16(21)22)12-14(15(13)20)25-27(9,10)18(4,5)6/h13-15,20,23H,11-12H2,1-10H3,(H,21,22)/t13-,14-,15?,19?/m1/s1
InChIKeyBZUUQPRUCDZXNC-IUGDKWEMSA-N
MW420.70 g/mol
LogP3.74
Rot. Bonds5

About trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 15344854) has the molecular formula C19H40O6Si2 and a molecular weight of 420.70 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
PubChem CID15344854
Molecular FormulaC19H40O6Si2
Molecular Weight420.70 g/mol
Exact Mass420.24
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C19H40O6Si2/c1-17(2,3)26(7,8)24-13-11-19(23,16(21)22)12-14(15(13)20)25-27(9,10)18(4,5)6/h13-15,20,23H,11-12H2,1-10H3,(H,21,22)/t13-,14-,15?,19?/m1/s1
InChIKeyBZUUQPRUCDZXNC-IUGDKWEMSA-N
XLogP3.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.70
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid (CID 15344854) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@@H]1CC(O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1O.
What is the InChIKey of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is BZUUQPRUCDZXNC-IUGDKWEMSA-N. The full InChI is InChI=1S/C19H40O6Si2/c1-17(2,3)26(7,8)24-13-11-19(23,16(21)22)12-14(15(13)20)25-27(9,10)18(4,5)6/h13-15,20,23H,11-12H2,1-10H3,(H,21,22)/t13-,14-,15?,19?/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 420.70 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 15344854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).