1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone

C32H34O6S — CID 100942077

IUPAC1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@]2(CS1)O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C32H34O6S/c1-23(33)30-24(2)37-32(22-39-30)31(36-20-27-16-10-5-11-17-27)29(35-19-26-14-8-4-9-15-26)28(38-32)21-34-18-25-12-6-3-7-13-25/h3-17,28-29,31H,18-22H2,1-2H3/t28-,29+,31+,32-/m1/s1
InChIKeyQYSZICVKFCHKJS-FZSDTKOLSA-N
MW546.69 g/mol
LogP6.05
Rot. Bonds11

About 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone

1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone (PubChem CID 100942077) has the molecular formula C32H34O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone
PubChem CID100942077
Molecular FormulaC32H34O6S
Molecular Weight546.69 g/mol
Exact Mass546.21
IUPAC Name1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@]2(CS1)O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C32H34O6S/c1-23(33)30-24(2)37-32(22-39-30)31(36-20-27-16-10-5-11-17-27)29(35-19-26-14-8-4-9-15-26)28(38-32)21-34-18-25-12-6-3-7-13-25/h3-17,28-29,31H,18-22H2,1-2H3/t28-,29+,31+,32-/m1/s1
InChIKeyQYSZICVKFCHKJS-FZSDTKOLSA-N
XLogP6.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate
CID 102166493
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
CID 134833756
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
ethyl (6R,8R,9R,10S,11R)-9,10,11-tris(phenylmethoxy)-8-(phenylmethoxymethyl)-1,7-dioxa-2-azaspiro[5.5]undec-2-ene-3-carboxylate
CID 102416803
1-[(1S,3R,4S,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
CID 51350318
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 51350664
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone?
The IUPAC name of 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone (CID 100942077) is 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone is CC(=O)C1=C(C)O[C@]2(CS1)O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone?
The InChIKey is QYSZICVKFCHKJS-FZSDTKOLSA-N. The full InChI is InChI=1S/C32H34O6S/c1-23(33)30-24(2)37-32(22-39-30)31(36-20-27-16-10-5-11-17-27)29(35-19-26-14-8-4-9-15-26)28(38-32)21-34-18-25-12-6-3-7-13-25/h3-17,28-29,31H,18-22H2,1-2H3/t28-,29+,31+,32-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone?
1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone has a molecular weight of 546.69 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone is sourced from PubChem (CID 100942077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).