(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

C27H52O9Si2 — CID 10370928

IUPAC(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H52O9Si2/c1-24(2,3)37(11,12)35-18(16-15-30-26(7,8)32-16)17(22(28)29)19-20-21(34-27(9,10)33-20)23(31-19)36-38(13,14)25(4,5)6/h16-21,23H,15H2,1-14H3,(H,28,29)/t16-,17-,18+,19-,20-,21-,23+/m1/s1
InChIKeyMDUJUGRNLBBRMR-GPFWRVLXSA-N
MW576.88 g/mol
LogP5.50
Rot. Bonds8

About (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 10370928) has the molecular formula C27H52O9Si2 and a molecular weight of 576.88 g/mol. Its IUPAC name is (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID10370928
Molecular FormulaC27H52O9Si2
Molecular Weight576.88 g/mol
Exact Mass576.31
IUPAC Name(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H52O9Si2/c1-24(2,3)37(11,12)35-18(16-15-30-26(7,8)32-16)17(22(28)29)19-20-21(34-27(9,10)33-20)23(31-19)36-38(13,14)25(4,5)6/h16-21,23H,15H2,1-14H3,(H,28,29)/t16-,17-,18+,19-,20-,21-,23+/m1/s1
InChIKeyMDUJUGRNLBBRMR-GPFWRVLXSA-N
XLogP5.50
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (CID 10370928) is (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is CC1(C)O[C@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is MDUJUGRNLBBRMR-GPFWRVLXSA-N. The full InChI is InChI=1S/C27H52O9Si2/c1-24(2,3)37(11,12)35-18(16-15-30-26(7,8)32-16)17(22(28)29)19-20-21(34-27(9,10)33-20)23(31-19)36-38(13,14)25(4,5)6/h16-21,23H,15H2,1-14H3,(H,28,29)/t16-,17-,18+,19-,20-,21-,23+/m1/s1.
What are the key properties of (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 576.88 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 10370928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).