[(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate

C29H50O12Si — CID 70905930

IUPAC[(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCCC1O[C@H](O[C@H]2OC(CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C29H50O12Si/c1-13-21-15(2)23(35-17(4)30)26(38-20(7)33)28(39-21)41-27-16(3)24(36-18(5)31)25(37-19(6)32)22(40-27)14-34-42(11,12)29(8,9)10/h15-16,21-28H,13-14H2,1-12H3/t15-,16?,21?,22?,23+,24?,25-,26?,27-,28-/m1/s1
InChIKeyFHLZPCURJRJLKE-IMDVBXDISA-N
MW618.79 g/mol
LogP3.88
Rot. Bonds10

About [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate

[(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 70905930) has the molecular formula C29H50O12Si and a molecular weight of 618.79 g/mol. Its IUPAC name is [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID70905930
Molecular FormulaC29H50O12Si
Molecular Weight618.79 g/mol
Exact Mass618.31
IUPAC Name[(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCCC1O[C@H](O[C@H]2OC(CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C29H50O12Si/c1-13-21-15(2)23(35-17(4)30)26(38-20(7)33)28(39-21)41-27-16(3)24(36-18(5)31)25(37-19(6)32)22(40-27)14-34-42(11,12)29(8,9)10/h15-16,21-28H,13-14H2,1-12H3/t15-,16?,21?,22?,23+,24?,25-,26?,27-,28-/m1/s1
InChIKeyFHLZPCURJRJLKE-IMDVBXDISA-N
XLogP3.88
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate (CID 70905930) is [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate is CCC1O[C@H](O[C@H]2OC(CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is FHLZPCURJRJLKE-IMDVBXDISA-N. The full InChI is InChI=1S/C29H50O12Si/c1-13-21-15(2)23(35-17(4)30)26(38-20(7)33)28(39-21)41-27-16(3)24(36-18(5)31)25(37-19(6)32)22(40-27)14-34-42(11,12)29(8,9)10/h15-16,21-28H,13-14H2,1-12H3/t15-,16?,21?,22?,23+,24?,25-,26?,27-,28-/m1/s1.
What are the key properties of [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate?
[(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 618.79 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3-acetyloxy-2-[(2R,5S)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]oxy-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 70905930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).