(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane

C20H39BrO4 — CID 70484423

IUPAC(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
SMILESCCCCCOC[C@@H]1O[C@H](Br)[C@H](OCCCCC)[C@H]1OCCCCC
InChIInChI=1S/C20H39BrO4/c1-4-7-10-13-22-16-17-18(23-14-11-8-5-2)19(20(21)25-17)24-15-12-9-6-3/h17-20H,4-16H2,1-3H3/t17-,18-,19+,20-/m0/s1
InChIKeyQQVMHLRGMJSJKB-HAGHYFMRSA-N
MW423.43 g/mol
LogP5.46
Rot. Bonds16

About (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane

(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane (PubChem CID 70484423) has the molecular formula C20H39BrO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
PubChem CID70484423
Molecular FormulaC20H39BrO4
Molecular Weight423.43 g/mol
Exact Mass422.20
IUPAC Name(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
SMILESCCCCCOC[C@@H]1O[C@H](Br)[C@H](OCCCCC)[C@H]1OCCCCC
InChIInChI=1S/C20H39BrO4/c1-4-7-10-13-22-16-17-18(23-14-11-8-5-2)19(20(21)25-17)24-15-12-9-6-3/h17-20H,4-16H2,1-3H3/t17-,18-,19+,20-/m0/s1
InChIKeyQQVMHLRGMJSJKB-HAGHYFMRSA-N
XLogP5.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
trimethyl-[2-[(2R,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane
CID 90251229
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane?
The IUPAC name of (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane (CID 70484423) is (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane.
What is the SMILES notation for (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane?
The canonical SMILES for (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane is CCCCCOC[C@@H]1O[C@H](Br)[C@H](OCCCCC)[C@H]1OCCCCC.
What is the InChIKey of (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane?
The InChIKey is QQVMHLRGMJSJKB-HAGHYFMRSA-N. The full InChI is InChI=1S/C20H39BrO4/c1-4-7-10-13-22-16-17-18(23-14-11-8-5-2)19(20(21)25-17)24-15-12-9-6-3/h17-20H,4-16H2,1-3H3/t17-,18-,19+,20-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane?
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane has a molecular weight of 423.43 g/mol, XLogP of 5.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane is sourced from PubChem (CID 70484423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).