(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid

C15H28O7Si — CID 10904185

IUPAC(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)O[C@@H]2C(=O)O
InChIInChI=1S/C15H28O7Si/c1-14(2,3)23(6,7)22-11-9-8(20-15(4,5)21-9)10(12(16)17)19-13(11)18/h8-11,13,18H,1-7H3,(H,16,17)/t8-,9+,10+,11-,13?/m1/s1
InChIKeyBMYITQAKYVSWRW-LPGFFSAWSA-N
MW348.47 g/mol
LogP1.70
Rot. Bonds3

About (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid

(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid (PubChem CID 10904185) has the molecular formula C15H28O7Si and a molecular weight of 348.47 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
PubChem CID10904185
Molecular FormulaC15H28O7Si
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)O[C@@H]2C(=O)O
InChIInChI=1S/C15H28O7Si/c1-14(2,3)23(6,7)22-11-9-8(20-15(4,5)21-9)10(12(16)17)19-13(11)18/h8-11,13,18H,1-7H3,(H,16,17)/t8-,9+,10+,11-,13?/m1/s1
InChIKeyBMYITQAKYVSWRW-LPGFFSAWSA-N
XLogP1.70
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 131040038
(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913
methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyoxane-2-carboxylate
CID 166001717
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 11091946
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
CID 177473413
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]oxolan-2-ol
CID 10371717
[(3aR,4S,5S,7R,7aR)-7-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294465
4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 14561357
[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 22831851
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The IUPAC name of (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid (CID 10904185) is (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The canonical SMILES for (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)O[C@@H]2C(=O)O.
What is the InChIKey of (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The InChIKey is BMYITQAKYVSWRW-LPGFFSAWSA-N. The full InChI is InChI=1S/C15H28O7Si/c1-14(2,3)23(6,7)22-11-9-8(20-15(4,5)21-9)10(12(16)17)19-13(11)18/h8-11,13,18H,1-7H3,(H,16,17)/t8-,9+,10+,11-,13?/m1/s1.
What are the key properties of (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid has a molecular weight of 348.47 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid is sourced from PubChem (CID 10904185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).