(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane

C29H47ClF2O5 — CID 70793036

IUPAC(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
SMILESCCCCOC[C@H]1OC(Cl)(C(F)(F)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H47ClF2O5/c1-5-9-18-33-22-24-25(34-19-10-6-2)26(35-20-11-7-3)27(36-21-12-8-4)28(30,37-24)29(31,32)23-16-14-13-15-17-23/h13-17,24-27H,5-12,18-22H2,1-4H3/t24-,25-,26+,27-,28?/m1/s1
InChIKeyHOWICUYCALYTSJ-GJMNKMQNSA-N
MW549.14 g/mol
LogP7.48
Rot. Bonds19

About (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane

(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane (PubChem CID 70793036) has the molecular formula C29H47ClF2O5 and a molecular weight of 549.14 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
PubChem CID70793036
Molecular FormulaC29H47ClF2O5
Molecular Weight549.14 g/mol
Exact Mass548.31
IUPAC Name(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
SMILESCCCCOC[C@H]1OC(Cl)(C(F)(F)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H47ClF2O5/c1-5-9-18-33-22-24-25(34-19-10-6-2)26(35-20-11-7-3)27(36-21-12-8-4)28(30,37-24)29(31,32)23-16-14-13-15-17-23/h13-17,24-27H,5-12,18-22H2,1-4H3/t24-,25-,26+,27-,28?/m1/s1
InChIKeyHOWICUYCALYTSJ-GJMNKMQNSA-N
XLogP7.48
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.14
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(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
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 70860409
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
CID 70793046
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
CID 70835497
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 118401555
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane?
The IUPAC name of (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane (CID 70793036) is (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane is CCCCOC[C@H]1OC(Cl)(C(F)(F)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane?
The InChIKey is HOWICUYCALYTSJ-GJMNKMQNSA-N. The full InChI is InChI=1S/C29H47ClF2O5/c1-5-9-18-33-22-24-25(34-19-10-6-2)26(35-20-11-7-3)27(36-21-12-8-4)28(30,37-24)29(31,32)23-16-14-13-15-17-23/h13-17,24-27H,5-12,18-22H2,1-4H3/t24-,25-,26+,27-,28?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane?
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane has a molecular weight of 549.14 g/mol, XLogP of 7.48, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane is sourced from PubChem (CID 70793036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).