(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane

C29H47FO5 — CID 173475707

IUPAC(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
SMILESCCCCOC[C@H]1OC(=C(F)c2ccccc2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H47FO5/c1-5-9-18-31-22-24-26(32-19-10-6-2)28(33-20-11-7-3)29(34-21-12-8-4)27(35-24)25(30)23-16-14-13-15-17-23/h13-17,24,26,28-29H,5-12,18-22H2,1-4H3/t24-,26-,28+,29?/m1/s1
InChIKeyQJVGHMIMZRATQT-FWOAYDLFSA-N
MW494.69 g/mol
LogP7.10
Rot. Bonds18

About (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane

(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane (PubChem CID 173475707) has the molecular formula C29H47FO5 and a molecular weight of 494.69 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
PubChem CID173475707
Molecular FormulaC29H47FO5
Molecular Weight494.69 g/mol
Exact Mass494.34
IUPAC Name(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
SMILESCCCCOC[C@H]1OC(=C(F)c2ccccc2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H47FO5/c1-5-9-18-31-22-24-26(32-19-10-6-2)28(33-20-11-7-3)29(34-21-12-8-4)27(35-24)25(30)23-16-14-13-15-17-23/h13-17,24,26,28-29H,5-12,18-22H2,1-4H3/t24-,26-,28+,29?/m1/s1
InChIKeyQJVGHMIMZRATQT-FWOAYDLFSA-N
XLogP7.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 57.10
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

(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane
CID 70793086
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
CID 67522411
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
CID 71020807
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
CID 70835497
[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate
CID 88570343

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane?
The IUPAC name of (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane (CID 173475707) is (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane is CCCCOC[C@H]1OC(=C(F)c2ccccc2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane?
The InChIKey is QJVGHMIMZRATQT-FWOAYDLFSA-N. The full InChI is InChI=1S/C29H47FO5/c1-5-9-18-31-22-24-26(32-19-10-6-2)28(33-20-11-7-3)29(34-21-12-8-4)27(35-24)25(30)23-16-14-13-15-17-23/h13-17,24,26,28-29H,5-12,18-22H2,1-4H3/t24-,26-,28+,29?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane?
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane has a molecular weight of 494.69 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane is sourced from PubChem (CID 173475707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).