2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C17H19NO4S — CID 74419432

IUPAC2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccco2)C2COC(O2)C1Sc1ccccc1
InChIInChI=1S/C17H19NO4S/c19-15-14(18-9-11-5-4-8-20-11)13-10-21-17(22-13)16(15)23-12-6-2-1-3-7-12/h1-8,13-19H,9-10H2
InChIKeyPAWLIULBPCWXBA-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.01
Rot. Bonds5

About 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74419432) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74419432
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccco2)C2COC(O2)C1Sc1ccccc1
InChIInChI=1S/C17H19NO4S/c19-15-14(18-9-11-5-4-8-20-11)13-10-21-17(22-13)16(15)23-12-6-2-1-3-7-12/h1-8,13-19H,9-10H2
InChIKeyPAWLIULBPCWXBA-UHFFFAOYSA-N
XLogP2.01
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577193
(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960352
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
1-[2-(furan-2-ylmethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74577289
(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163148833
2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163007846
4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162791100
4-(diethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419476
4-(2-methylimidazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162790992
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338230
4-phenoxy-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419409
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314865

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74419432) is 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCc2ccco2)C2COC(O2)C1Sc1ccccc1.
What is the InChIKey of 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is PAWLIULBPCWXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c19-15-14(18-9-11-5-4-8-20-11)13-10-21-17(22-13)16(15)23-12-6-2-1-3-7-12/h1-8,13-19H,9-10H2.
What are the key properties of 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 333.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74419432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).