2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane

C20H31BO5 — CID 142556261

IUPAC2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
SMILESCC.CC1(C)OB(c2ccc(OC3CO[C@H]4CCOC34)cc2)OC1(C)C
InChIInChI=1S/C18H25BO5.C2H6/c1-17(2)18(3,4)24-19(23-17)12-5-7-13(8-6-12)22-15-11-21-14-9-10-20-16(14)15;1-2/h5-8,14-16H,9-11H2,1-4H3;1-2H3/t14-,15?,16?;/m0./s1
InChIKeyDBUPQIQWRBQCGR-UFGPFPEKSA-N
MW362.28 g/mol
LogP2.95
Rot. Bonds3

About 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane

2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane (PubChem CID 142556261) has the molecular formula C20H31BO5 and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane.

Molecular Properties

Compound Name2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
PubChem CID142556261
Molecular FormulaC20H31BO5
Molecular Weight362.28 g/mol
Exact Mass362.23
IUPAC Name2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
SMILESCC.CC1(C)OB(c2ccc(OC3CO[C@H]4CCOC34)cc2)OC1(C)C
InChIInChI=1S/C18H25BO5.C2H6/c1-17(2)18(3,4)24-19(23-17)12-5-7-13(8-6-12)22-15-11-21-14-9-10-20-16(14)15;1-2/h5-8,14-16H,9-11H2,1-4H3;1-2H3/t14-,15?,16?;/m0./s1
InChIKeyDBUPQIQWRBQCGR-UFGPFPEKSA-N
XLogP2.95
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The IUPAC name of 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane (CID 142556261) is 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane.
What is the SMILES notation for 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The canonical SMILES for 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane is CC.CC1(C)OB(c2ccc(OC3CO[C@H]4CCOC34)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The InChIKey is DBUPQIQWRBQCGR-UFGPFPEKSA-N. The full InChI is InChI=1S/C18H25BO5.C2H6/c1-17(2)18(3,4)24-19(23-17)12-5-7-13(8-6-12)22-15-11-21-14-9-10-20-16(14)15;1-2/h5-8,14-16H,9-11H2,1-4H3;1-2H3/t14-,15?,16?;/m0./s1.
What are the key properties of 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane has a molecular weight of 362.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane is sourced from PubChem (CID 142556261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).