(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine

C24H41NO4 — CID 70835497

IUPAC(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
SMILESCCCCOC[C@H]1OC(NCc2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C24H41NO4/c1-4-7-15-26-19-21-22(27-16-8-5-2)23(28-17-9-6-3)24(29-21)25-18-20-13-11-10-12-14-20/h10-14,21-25H,4-9,15-19H2,1-3H3/t21-,22-,23+,24?/m1/s1
InChIKeyPSMKTGYVMPUICS-KEUGWDJXSA-N
MW407.60 g/mol
LogP4.69
Rot. Bonds16

About (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine

(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine (PubChem CID 70835497) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine.

Molecular Properties

Compound Name(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
PubChem CID70835497
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
SMILESCCCCOC[C@H]1OC(NCc2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C24H41NO4/c1-4-7-15-26-19-21-22(27-16-8-5-2)23(28-17-9-6-3)24(29-21)25-18-20-13-11-10-12-14-20/h10-14,21-25H,4-9,15-19H2,1-3H3/t21-,22-,23+,24?/m1/s1
InChIKeyPSMKTGYVMPUICS-KEUGWDJXSA-N
XLogP4.69
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine?
The IUPAC name of (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine (CID 70835497) is (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine.
What is the SMILES notation for (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine?
The canonical SMILES for (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine is CCCCOC[C@H]1OC(NCc2ccccc2)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine?
The InChIKey is PSMKTGYVMPUICS-KEUGWDJXSA-N. The full InChI is InChI=1S/C24H41NO4/c1-4-7-15-26-19-21-22(27-16-8-5-2)23(28-17-9-6-3)24(29-21)25-18-20-13-11-10-12-14-20/h10-14,21-25H,4-9,15-19H2,1-3H3/t21-,22-,23+,24?/m1/s1.
What are the key properties of (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine?
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine has a molecular weight of 407.60 g/mol, XLogP of 4.69, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine is sourced from PubChem (CID 70835497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).