N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide

C18H27NO5 — CID 163527147

IUPACN-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide
SMILESCCCCCCOc1ccc([NH+]([O-])O[C@@H]2COC3CCOC32)cc1
InChIInChI=1S/C18H27NO5/c1-2-3-4-5-11-21-15-8-6-14(7-9-15)19(20)24-17-13-23-16-10-12-22-18(16)17/h6-9,16-19H,2-5,10-13H2,1H3/t16?,17-,18?/m1/s1
InChIKeyDPTGDTBVGYUYRO-LXPRWKDFSA-N
MW337.42 g/mol
LogP2.15
Rot. Bonds9

About N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide

N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide (PubChem CID 163527147) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide.

Molecular Properties

Compound NameN-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide
PubChem CID163527147
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC NameN-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide
SMILESCCCCCCOc1ccc([NH+]([O-])O[C@@H]2COC3CCOC32)cc1
InChIInChI=1S/C18H27NO5/c1-2-3-4-5-11-21-15-8-6-14(7-9-15)19(20)24-17-13-23-16-10-12-22-18(16)17/h6-9,16-19H,2-5,10-13H2,1H3/t16?,17-,18?/m1/s1
InChIKeyDPTGDTBVGYUYRO-LXPRWKDFSA-N
XLogP2.15
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]phosphanyl-(4-hexoxyphenyl)methanone
CID 71051509
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 166881113
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
(4-hexoxyphenyl)methyl-methanidyl-methylazanium
CID 59280756
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate
CID 134276333

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide?
The IUPAC name of N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide (CID 163527147) is N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide.
What is the SMILES notation for N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide?
The canonical SMILES for N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide is CCCCCCOc1ccc([NH+]([O-])O[C@@H]2COC3CCOC32)cc1.
What is the InChIKey of N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide?
The InChIKey is DPTGDTBVGYUYRO-LXPRWKDFSA-N. The full InChI is InChI=1S/C18H27NO5/c1-2-3-4-5-11-21-15-8-6-14(7-9-15)19(20)24-17-13-23-16-10-12-22-18(16)17/h6-9,16-19H,2-5,10-13H2,1H3/t16?,17-,18?/m1/s1.
What are the key properties of N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide?
N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide has a molecular weight of 337.42 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide is sourced from PubChem (CID 163527147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).