(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol

C19H38O5 — CID 118528134

IUPAC(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
SMILESCCCCOC[C@H]1OC[C@](C)(O)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C19H38O5/c1-5-8-11-21-14-16-17(22-12-9-6-2)18(23-13-10-7-3)19(4,20)15-24-16/h16-18,20H,5-15H2,1-4H3/t16-,17?,18+,19+/m1/s1
InChIKeyKKOLAFKEWUXVCJ-DXPBQALJSA-N
MW346.51 g/mol
LogP3.32
Rot. Bonds13

About (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol

(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol (PubChem CID 118528134) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol.

Molecular Properties

Compound Name(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
PubChem CID118528134
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Name(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
SMILESCCCCOC[C@H]1OC[C@](C)(O)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C19H38O5/c1-5-8-11-21-14-16-17(22-12-9-6-2)18(23-13-10-7-3)19(4,20)15-24-16/h16-18,20H,5-15H2,1-4H3/t16-,17?,18+,19+/m1/s1
InChIKeyKKOLAFKEWUXVCJ-DXPBQALJSA-N
XLogP3.32
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.32
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

[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
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
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol
CID 70928813
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(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
(2R,3R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-3-(fluoromethyl)oxolan-2-ol
CID 90339210
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 70948147

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol?
The IUPAC name of (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol (CID 118528134) is (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol.
What is the SMILES notation for (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol?
The canonical SMILES for (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol is CCCCOC[C@H]1OC[C@](C)(O)[C@@H](OCCCC)C1OCCCC.
What is the InChIKey of (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol?
The InChIKey is KKOLAFKEWUXVCJ-DXPBQALJSA-N. The full InChI is InChI=1S/C19H38O5/c1-5-8-11-21-14-16-17(22-12-9-6-2)18(23-13-10-7-3)19(4,20)15-24-16/h16-18,20H,5-15H2,1-4H3/t16-,17?,18+,19+/m1/s1.
What are the key properties of (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol?
(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol has a molecular weight of 346.51 g/mol, XLogP of 3.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol is sourced from PubChem (CID 118528134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).