[(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol

C61H70O9S2 — CID 123191024

IUPAC[(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCC[C@H]1O[C@@](O)(C(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(C2(c3ccccc3)SCCCS2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C32H38O4S2.C29H32O5/c1-3-28-24(2)29(34-22-25-14-7-4-8-15-25)30(35-23-26-16-9-5-10-17-26)31(33,36-28)32(37-20-13-21-38-32)27-18-11-6-12-19-27;1-3-25-21(2)26(32-19-22-13-7-4-8-14-22)28(33-20-23-15-9-5-10-16-23)29(31,34-25)27(30)24-17-11-6-12-18-24/h4-12,14-19,24,28-30,33H,3,13,20-23H2,1-2H3;4-18,21,25-26,28,31H,3,19-20H2,1-2H3/t24-,28-,29+,30-,31-;21-,25-,26+,28-,29+/m11/s1
InChIKeyJDBJZTVRNJQDLE-ICXLSWFWSA-N
MW1011.36 g/mol
LogP12.19
Rot. Bonds18

About [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol

[(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol (PubChem CID 123191024) has the molecular formula C61H70O9S2 and a molecular weight of 1011.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol
PubChem CID123191024
Molecular FormulaC61H70O9S2
Molecular Weight1011.36 g/mol
Exact Mass1010.45
IUPAC Name[(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCC[C@H]1O[C@@](O)(C(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(C2(c3ccccc3)SCCCS2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C32H38O4S2.C29H32O5/c1-3-28-24(2)29(34-22-25-14-7-4-8-15-25)30(35-23-26-16-9-5-10-17-26)31(33,36-28)32(37-20-13-21-38-32)27-18-11-6-12-19-27;1-3-25-21(2)26(32-19-22-13-7-4-8-14-22)28(33-20-23-15-9-5-10-16-23)29(31,34-25)27(30)24-17-11-6-12-18-24/h4-12,14-19,24,28-30,33H,3,13,20-23H2,1-2H3;4-18,21,25-26,28,31H,3,19-20H2,1-2H3/t24-,28-,29+,30-,31-;21-,25-,26+,28-,29+/m11/s1
InChIKeyJDBJZTVRNJQDLE-ICXLSWFWSA-N
XLogP12.19
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.36
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol (CID 123191024) is [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol is CC[C@H]1O[C@@](O)(C(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(C2(c3ccccc3)SCCCS2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol?
The InChIKey is JDBJZTVRNJQDLE-ICXLSWFWSA-N. The full InChI is InChI=1S/C32H38O4S2.C29H32O5/c1-3-28-24(2)29(34-22-25-14-7-4-8-15-25)30(35-23-26-16-9-5-10-17-26)31(33,36-28)32(37-20-13-21-38-32)27-18-11-6-12-19-27;1-3-25-21(2)26(32-19-22-13-7-4-8-14-22)28(33-20-23-15-9-5-10-16-23)29(31,34-25)27(30)24-17-11-6-12-18-24/h4-12,14-19,24,28-30,33H,3,13,20-23H2,1-2H3;4-18,21,25-26,28,31H,3,19-20H2,1-2H3/t24-,28-,29+,30-,31-;21-,25-,26+,28-,29+/m11/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol?
[(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 1011.36 g/mol, XLogP of 12.19, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 123191024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).