[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid

C19H21BO6 — CID 170790262

IUPAC[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid
SMILESOB(O)c1ccc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C19H21BO6/c21-20(22)14-6-8-15(9-7-14)26-17-12-25-18-16(11-24-19(17)18)23-10-13-4-2-1-3-5-13/h1-9,16-19,21-22H,10-12H2/t16-,17-,18-,19-/m1/s1
InChIKeyTZFCPTXNZCDDMT-NCXUSEDFSA-N
MW356.18 g/mol
LogP0.50
Rot. Bonds6

About [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid

[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid (PubChem CID 170790262) has the molecular formula C19H21BO6 and a molecular weight of 356.18 g/mol. Its IUPAC name is [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid
PubChem CID170790262
Molecular FormulaC19H21BO6
Molecular Weight356.18 g/mol
Exact Mass356.14
IUPAC Name[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid
SMILESOB(O)c1ccc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C19H21BO6/c21-20(22)14-6-8-15(9-7-14)26-17-12-25-18-16(11-24-19(17)18)23-10-13-4-2-1-3-5-13/h1-9,16-19,21-22H,10-12H2/t16-,17-,18-,19-/m1/s1
InChIKeyTZFCPTXNZCDDMT-NCXUSEDFSA-N
XLogP0.50
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid with MolForge

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Related Compounds

2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
(3S,3aR,6R,6aS)-N-phenyl-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 23256240
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127
(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
(3R,3aR,6S,6aR)-6-phenoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 22808602
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210903
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 26763421

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid?
The IUPAC name of [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid (CID 170790262) is [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid.
What is the SMILES notation for [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid?
The canonical SMILES for [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid is OB(O)c1ccc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)cc1.
What is the InChIKey of [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid?
The InChIKey is TZFCPTXNZCDDMT-NCXUSEDFSA-N. The full InChI is InChI=1S/C19H21BO6/c21-20(22)14-6-8-15(9-7-14)26-17-12-25-18-16(11-24-19(17)18)23-10-13-4-2-1-3-5-13/h1-9,16-19,21-22H,10-12H2/t16-,17-,18-,19-/m1/s1.
What are the key properties of [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid?
[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid has a molecular weight of 356.18 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid is sourced from PubChem (CID 170790262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).