[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium

C28H32NO3+ — CID 102210903

IUPAC[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
SMILESC[N+](Cc1ccccc1)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1
InChIInChI=1S/C28H32NO3/c1-29(17-22-11-5-2-6-12-22,18-23-13-7-3-8-14-23)25-20-31-28-26(21-32-27(25)28)30-19-24-15-9-4-10-16-24/h2-16,25-28H,17-21H2,1H3/q+1/t25-,26-,27+,28+/m0/s1
InChIKeyRCHYFKWVFBPETM-YVHASNINSA-N
MW430.57 g/mol
LogP4.59
Rot. Bonds8

About [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium

[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium (PubChem CID 102210903) has the molecular formula C28H32NO3+ and a molecular weight of 430.57 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
PubChem CID102210903
Molecular FormulaC28H32NO3+
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
SMILESC[N+](Cc1ccccc1)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1
InChIInChI=1S/C28H32NO3/c1-29(17-22-11-5-2-6-12-22,18-23-13-7-3-8-14-23)25-20-31-28-26(21-32-27(25)28)30-19-24-15-9-4-10-16-24/h2-16,25-28H,17-21H2,1H3/q+1/t25-,26-,27+,28+/m0/s1
InChIKeyRCHYFKWVFBPETM-YVHASNINSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
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)-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
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
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
(2R,3aR)-4-methyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134582152
(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
The IUPAC name of [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium (CID 102210903) is [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium.
What is the SMILES notation for [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
The canonical SMILES for [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium is C[N+](Cc1ccccc1)(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1.
What is the InChIKey of [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
The InChIKey is RCHYFKWVFBPETM-YVHASNINSA-N. The full InChI is InChI=1S/C28H32NO3/c1-29(17-22-11-5-2-6-12-22,18-23-13-7-3-8-14-23)25-20-31-28-26(21-32-27(25)28)30-19-24-15-9-4-10-16-24/h2-16,25-28H,17-21H2,1H3/q+1/t25-,26-,27+,28+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium has a molecular weight of 430.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium is sourced from PubChem (CID 102210903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).