(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid

C22H40O8Si — CID 54672632

IUPAC(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid
SMILESCCCCC[C@H]1OC(C(=O)O)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC
InChIInChI=1S/C22H40O8Si/c1-10-11-12-13-15-22(5,28-14-26-6)18(30-31(8,9)21(2,3)4)16(20(25)27-7)17(29-15)19(23)24/h15,18H,10-14H2,1-9H3,(H,23,24)/t15-,18-,22+/m1/s1
InChIKeyYNNISULDVHPUCO-LDJQZATESA-N
MW460.64 g/mol
LogP4.25
Rot. Bonds11

About (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid

(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid (PubChem CID 54672632) has the molecular formula C22H40O8Si and a molecular weight of 460.64 g/mol. Its IUPAC name is (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid
PubChem CID54672632
Molecular FormulaC22H40O8Si
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid
SMILESCCCCC[C@H]1OC(C(=O)O)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC
InChIInChI=1S/C22H40O8Si/c1-10-11-12-13-15-22(5,28-14-26-6)18(30-31(8,9)21(2,3)4)16(20(25)27-7)17(29-15)19(23)24/h15,18H,10-14H2,1-9H3,(H,23,24)/t15-,18-,22+/m1/s1
InChIKeyYNNISULDVHPUCO-LDJQZATESA-N
XLogP4.25
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid (CID 54672632) is (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid is CCCCC[C@H]1OC(C(=O)O)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC.
What is the InChIKey of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid?
The InChIKey is YNNISULDVHPUCO-LDJQZATESA-N. The full InChI is InChI=1S/C22H40O8Si/c1-10-11-12-13-15-22(5,28-14-26-6)18(30-31(8,9)21(2,3)4)16(20(25)27-7)17(29-15)19(23)24/h15,18H,10-14H2,1-9H3,(H,23,24)/t15-,18-,22+/m1/s1.
What are the key properties of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid?
(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid has a molecular weight of 460.64 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxycarbonyl-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-6-carboxylic acid is sourced from PubChem (CID 54672632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).