(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone

C34H58O8 — CID 70793046

IUPAC(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
SMILESCCCCOC[C@H]1O[C@@](OC)(C(=O)c2ccc(OCCCC)cc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C34H58O8/c1-7-12-21-37-26-29-30(39-23-14-9-3)31(40-24-15-10-4)33(41-25-16-11-5)34(36-6,42-29)32(35)27-17-19-28(20-18-27)38-22-13-8-2/h17-20,29-31,33H,7-16,21-26H2,1-6H3/t29-,30-,31+,33-,34+/m1/s1
InChIKeyGIVNDCMIKQNBGP-PQOUVBHXSA-N
MW594.83 g/mol
LogP7.16
Rot. Bonds24

About (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone

(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone (PubChem CID 70793046) has the molecular formula C34H58O8 and a molecular weight of 594.83 g/mol. Its IUPAC name is (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
PubChem CID70793046
Molecular FormulaC34H58O8
Molecular Weight594.83 g/mol
Exact Mass594.41
IUPAC Name(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
SMILESCCCCOC[C@H]1O[C@@](OC)(C(=O)c2ccc(OCCCC)cc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C34H58O8/c1-7-12-21-37-26-29-30(39-23-14-9-3)31(40-24-15-10-4)33(41-25-16-11-5)34(36-6,42-29)32(35)27-17-19-28(20-18-27)38-22-13-8-2/h17-20,29-31,33H,7-16,21-26H2,1-6H3/t29-,30-,31+,33-,34+/m1/s1
InChIKeyGIVNDCMIKQNBGP-PQOUVBHXSA-N
XLogP7.16
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone
CID 58133498
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 70860409
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
4-butoxy-N-cyclobutylbenzamide
CID 71449411
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
CID 118528134
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone (CID 70793046) is (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone is CCCCOC[C@H]1O[C@@](OC)(C(=O)c2ccc(OCCCC)cc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone?
The InChIKey is GIVNDCMIKQNBGP-PQOUVBHXSA-N. The full InChI is InChI=1S/C34H58O8/c1-7-12-21-37-26-29-30(39-23-14-9-3)31(40-24-15-10-4)33(41-25-16-11-5)34(36-6,42-29)32(35)27-17-19-28(20-18-27)38-22-13-8-2/h17-20,29-31,33H,7-16,21-26H2,1-6H3/t29-,30-,31+,33-,34+/m1/s1.
What are the key properties of (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone?
(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone has a molecular weight of 594.83 g/mol, XLogP of 7.16, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone is sourced from PubChem (CID 70793046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).