2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid

C14H26O5Si — CID 140692329

IUPAC2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H]2C(CC(=O)O)CO[C@@H]21
InChIInChI=1S/C14H26O5Si/c1-14(2,3)20(4,5)19-10-8-18-12-9(6-11(15)16)7-17-13(10)12/h9-10,12-13H,6-8H2,1-5H3,(H,15,16)/t9?,10-,12-,13-/m1/s1
InChIKeyPMKWNZGOOVKYDN-RDYWYGHXSA-N
MW302.44 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid

2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid (PubChem CID 140692329) has the molecular formula C14H26O5Si and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
PubChem CID140692329
Molecular FormulaC14H26O5Si
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H]2C(CC(=O)O)CO[C@@H]21
InChIInChI=1S/C14H26O5Si/c1-14(2,3)20(4,5)19-10-8-18-12-9(6-11(15)16)7-17-13(10)12/h9-10,12-13H,6-8H2,1-5H3,(H,15,16)/t9?,10-,12-,13-/m1/s1
InChIKeyPMKWNZGOOVKYDN-RDYWYGHXSA-N
XLogP2.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
The IUPAC name of 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid (CID 140692329) is 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
The canonical SMILES for 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H]2C(CC(=O)O)CO[C@@H]21.
What is the InChIKey of 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
The InChIKey is PMKWNZGOOVKYDN-RDYWYGHXSA-N. The full InChI is InChI=1S/C14H26O5Si/c1-14(2,3)20(4,5)19-10-8-18-12-9(6-11(15)16)7-17-13(10)12/h9-10,12-13H,6-8H2,1-5H3,(H,15,16)/t9?,10-,12-,13-/m1/s1.
What are the key properties of 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid has a molecular weight of 302.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid is sourced from PubChem (CID 140692329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).