(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol

C30H50O6 — CID 89431555

IUPAC(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
SMILESC=C(c1ccccc1)[C@]1(O)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C30H50O6/c1-6-10-19-32-23-26-27(33-20-11-7-2)28(34-21-12-8-3)29(35-22-13-9-4)30(31,36-26)24(5)25-17-15-14-16-18-25/h14-18,26-29,31H,5-13,19-23H2,1-4H3/t26-,27-,28+,29-,30+/m1/s1
InChIKeyANLUTHVQLLEDGX-RLXMVLCYSA-N
MW506.72 g/mol
LogP6.16
Rot. Bonds19

About (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol

(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol (PubChem CID 89431555) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
PubChem CID89431555
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
SMILESC=C(c1ccccc1)[C@]1(O)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C30H50O6/c1-6-10-19-32-23-26-27(33-20-11-7-2)28(34-21-12-8-3)29(35-22-13-9-4)30(31,36-26)24(5)25-17-15-14-16-18-25/h14-18,26-29,31H,5-13,19-23H2,1-4H3/t26-,27-,28+,29-,30+/m1/s1
InChIKeyANLUTHVQLLEDGX-RLXMVLCYSA-N
XLogP6.16
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol with MolForge

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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
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
(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
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
CID 70793046
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
CID 118528134
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
CID 70835497

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol?
The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol (CID 89431555) is (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol?
The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol is C=C(c1ccccc1)[C@]1(O)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol?
The InChIKey is ANLUTHVQLLEDGX-RLXMVLCYSA-N. The full InChI is InChI=1S/C30H50O6/c1-6-10-19-32-23-26-27(33-20-11-7-2)28(34-21-12-8-3)29(35-22-13-9-4)30(31,36-26)24(5)25-17-15-14-16-18-25/h14-18,26-29,31H,5-13,19-23H2,1-4H3/t26-,27-,28+,29-,30+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol?
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol has a molecular weight of 506.72 g/mol, XLogP of 6.16, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol is sourced from PubChem (CID 89431555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).