(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol

C36H62O7S2 — CID 88974631

IUPAC(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol
SMILESCCCCOC[C@H]1O[C@@](O)(C2(c3ccc(OCCCC)cc3)SCCCS2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H62O7S2/c1-6-11-21-38-28-31-32(40-23-13-8-3)33(41-24-14-9-4)34(42-25-15-10-5)35(37,43-31)36(44-26-16-27-45-36)29-17-19-30(20-18-29)39-22-12-7-2/h17-20,31-34,37H,6-16,21-28H2,1-5H3/t31-,32-,33+,34-,35-/m1/s1
InChIKeyWDUNVZNOMJJSII-CKQPALCZSA-N
MW671.02 g/mol
LogP8.35
Rot. Bonds23

About (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol

(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol (PubChem CID 88974631) has the molecular formula C36H62O7S2 and a molecular weight of 671.02 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol
PubChem CID88974631
Molecular FormulaC36H62O7S2
Molecular Weight671.02 g/mol
Exact Mass670.39
IUPAC Name(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol
SMILESCCCCOC[C@H]1O[C@@](O)(C2(c3ccc(OCCCC)cc3)SCCCS2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H62O7S2/c1-6-11-21-38-28-31-32(40-23-13-8-3)33(41-24-14-9-4)34(42-25-15-10-5)35(37,43-31)36(44-26-16-27-45-36)29-17-19-30(20-18-29)39-22-12-7-2/h17-20,31-34,37H,6-16,21-28H2,1-5H3/t31-,32-,33+,34-,35-/m1/s1
InChIKeyWDUNVZNOMJJSII-CKQPALCZSA-N
XLogP8.35
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.02
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol (CID 88974631) is (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol is CCCCOC[C@H]1O[C@@](O)(C2(c3ccc(OCCCC)cc3)SCCCS2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol?
The InChIKey is WDUNVZNOMJJSII-CKQPALCZSA-N. The full InChI is InChI=1S/C36H62O7S2/c1-6-11-21-38-28-31-32(40-23-13-8-3)33(41-24-14-9-4)34(42-25-15-10-5)35(37,43-31)36(44-26-16-27-45-36)29-17-19-30(20-18-29)39-22-12-7-2/h17-20,31-34,37H,6-16,21-28H2,1-5H3/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol?
(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol has a molecular weight of 671.02 g/mol, XLogP of 8.35, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol is sourced from PubChem (CID 88974631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).