(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane

C24H48O5 — CID 71207120

IUPAC(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
SMILESCCCCOC[C@H]1OC(C)C[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C24H48O5/c1-6-10-14-25-19-22-24(28-17-13-9-4)23(27-16-12-8-3)21(18-20(5)29-22)26-15-11-7-2/h20-24H,6-19H2,1-5H3/t20?,21-,22+,23+,24+/m0/s1
InChIKeyAKUHVKMJIYYNCS-OMENTWMHSA-N
MW416.64 g/mol
LogP5.54
Rot. Bonds17

About (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane

(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane (PubChem CID 71207120) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
PubChem CID71207120
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
SMILESCCCCOC[C@H]1OC(C)C[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C24H48O5/c1-6-10-14-25-19-22-24(28-17-13-9-4)23(27-16-12-8-3)21(18-20(5)29-22)26-15-11-7-2/h20-24H,6-19H2,1-5H3/t20?,21-,22+,23+,24+/m0/s1
InChIKeyAKUHVKMJIYYNCS-OMENTWMHSA-N
XLogP5.54
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
trimethyl-[2-[(2R,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane
CID 90251229
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
[(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
(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide
CID 71039148
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
CID 89338423

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane?
The IUPAC name of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane (CID 71207120) is (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane.
What is the SMILES notation for (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane?
The canonical SMILES for (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane is CCCCOC[C@H]1OC(C)C[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane?
The InChIKey is AKUHVKMJIYYNCS-OMENTWMHSA-N. The full InChI is InChI=1S/C24H48O5/c1-6-10-14-25-19-22-24(28-17-13-9-4)23(27-16-12-8-3)21(18-20(5)29-22)26-15-11-7-2/h20-24H,6-19H2,1-5H3/t20?,21-,22+,23+,24+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane?
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane has a molecular weight of 416.64 g/mol, XLogP of 5.54, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane is sourced from PubChem (CID 71207120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).