(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde

C19H34O5 — CID 89032568

IUPAC(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESCCCCOCC1OC(C=O)=CC(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C19H34O5/c1-4-7-10-21-15-18-19(23-12-9-6-3)17(22-11-8-5-2)13-16(14-20)24-18/h13-14,17-19H,4-12,15H2,1-3H3/t17?,18?,19-/m1/s1
InChIKeyLAWXOBDPJBEDNH-CTWPCTMYSA-N
MW342.48 g/mol
LogP3.66
Rot. Bonds14

About (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde

(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde (PubChem CID 89032568) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde.

Molecular Properties

Compound Name(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
PubChem CID89032568
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESCCCCOCC1OC(C=O)=CC(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C19H34O5/c1-4-7-10-21-15-18-19(23-12-9-6-3)17(22-11-8-5-2)13-16(14-20)24-18/h13-14,17-19H,4-12,15H2,1-3H3/t17?,18?,19-/m1/s1
InChIKeyLAWXOBDPJBEDNH-CTWPCTMYSA-N
XLogP3.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
CID 67522411
(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide
CID 71039148
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane
CID 70793086
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3R)-2-(butoxymethyl)oxolane-3-carbaldehyde
CID 171770434
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde?
The IUPAC name of (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde (CID 89032568) is (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde.
What is the SMILES notation for (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde?
The canonical SMILES for (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde is CCCCOCC1OC(C=O)=CC(OCCCC)[C@H]1OCCCC.
What is the InChIKey of (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde?
The InChIKey is LAWXOBDPJBEDNH-CTWPCTMYSA-N. The full InChI is InChI=1S/C19H34O5/c1-4-7-10-21-15-18-19(23-12-9-6-3)17(22-11-8-5-2)13-16(14-20)24-18/h13-14,17-19H,4-12,15H2,1-3H3/t17?,18?,19-/m1/s1.
What are the key properties of (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde?
(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde has a molecular weight of 342.48 g/mol, XLogP of 3.66, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde is sourced from PubChem (CID 89032568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).