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

C32H54O6S2 — CID 88974648

IUPAC(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-1,3-dithian-2-yl)oxan-2-ol
SMILESCCCCOC[C@H]1O[C@@](O)(C2(c3ccccc3)SCCCS2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C32H54O6S2/c1-5-9-19-34-25-27-28(35-20-10-6-2)29(36-21-11-7-3)30(37-22-12-8-4)31(33,38-27)32(39-23-16-24-40-32)26-17-14-13-15-18-26/h13-15,17-18,27-30,33H,5-12,16,19-25H2,1-4H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyCEVKQYJSYHPKDH-PXPWAULYSA-N
MW598.91 g/mol
LogP7.17
Rot. Bonds19

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

(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-1,3-dithian-2-yl)oxan-2-ol (PubChem CID 88974648) has the molecular formula C32H54O6S2 and a molecular weight of 598.91 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-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-phenyl-1,3-dithian-2-yl)oxan-2-ol
PubChem CID88974648
Molecular FormulaC32H54O6S2
Molecular Weight598.91 g/mol
Exact Mass598.34
IUPAC Name(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-1,3-dithian-2-yl)oxan-2-ol
SMILESCCCCOC[C@H]1O[C@@](O)(C2(c3ccccc3)SCCCS2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C32H54O6S2/c1-5-9-19-34-25-27-28(35-20-10-6-2)29(36-21-11-7-3)30(37-22-12-8-4)31(33,38-27)32(39-23-16-24-40-32)26-17-14-13-15-18-26/h13-15,17-18,27-30,33H,5-12,16,19-25H2,1-4H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyCEVKQYJSYHPKDH-PXPWAULYSA-N
XLogP7.17
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-phenyl-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-phenyl-1,3-dithian-2-yl)oxan-2-ol (CID 88974648) is (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-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-phenyl-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-phenyl-1,3-dithian-2-yl)oxan-2-ol is CCCCOC[C@H]1O[C@@](O)(C2(c3ccccc3)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-phenyl-1,3-dithian-2-yl)oxan-2-ol?
The InChIKey is CEVKQYJSYHPKDH-PXPWAULYSA-N. The full InChI is InChI=1S/C32H54O6S2/c1-5-9-19-34-25-27-28(35-20-10-6-2)29(36-21-11-7-3)30(37-22-12-8-4)31(33,38-27)32(39-23-16-24-40-32)26-17-14-13-15-18-26/h13-15,17-18,27-30,33H,5-12,16,19-25H2,1-4H3/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-1,3-dithian-2-yl)oxan-2-ol?
(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-1,3-dithian-2-yl)oxan-2-ol has a molecular weight of 598.91 g/mol, XLogP of 7.17, 19 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenyl-1,3-dithian-2-yl)oxan-2-ol is sourced from PubChem (CID 88974648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).