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

C54H64O8S2 — CID 123376776

IUPAC(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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]1OC(=O)[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.C22H26O4/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;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-12,14-19,24,28-30,33H,3,13,20-23H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t24-,28-,29+,30-,31-;16-,19-,20+,21-/m11/s1
InChIKeyRQLBUBNGBSZTGI-VXUXEZMCSA-N
MW905.23 g/mol
LogP11.14
Rot. Bonds16

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

(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 123376776) has the molecular formula C54H64O8S2 and a molecular weight of 905.23 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 CID123376776
Molecular FormulaC54H64O8S2
Molecular Weight905.23 g/mol
Exact Mass904.40
IUPAC Name(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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]1OC(=O)[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.C22H26O4/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;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-12,14-19,24,28-30,33H,3,13,20-23H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t24-,28-,29+,30-,31-;16-,19-,20+,21-/m11/s1
InChIKeyRQLBUBNGBSZTGI-VXUXEZMCSA-N
XLogP11.14
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.23
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123391072
(2R,3R,4S,5R,6R)-2-[(2-benzylphenyl)-difluoromethyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123624833
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10820373
[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate
CID 11274688
ethyl 2-[(2R,3R,4R)-4-hydroxy-2,3,5-tris(phenylmethoxy)pentyl]-1,3-dithiane-2-carboxylate
CID 21583209
Methyl 2-hydroxy-6,7,8-tris(phenylmethoxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-2-carboxylate
CID 73019776
[2-[2-[[6-(Acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 85279624
ethyl 2-O-acetyl(benzoyl)-3,4,6-tri-O-benzyl-1-thio-alpha-d-mannopyranoside
CID 129864977
methyl 2-[(2S,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-enoate
CID 134864834
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate
CID 18457727
dibenzyl 2-[2-[(3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate
CID 18457728

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 123376776) is (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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]1OC(=O)[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 (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 RQLBUBNGBSZTGI-VXUXEZMCSA-N. The full InChI is InChI=1S/C32H38O4S2.C22H26O4/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;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-12,14-19,24,28-30,33H,3,13,20-23H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t24-,28-,29+,30-,31-;16-,19-,20+,21-/m11/s1.
What are the key properties of (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol?
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 905.23 g/mol, XLogP of 11.14, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(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 123376776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).