(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one

C31H30O7S — CID 101249014

IUPAC(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one
SMILESO=C1OCC2=C1S[C@@H]1[C@H](O2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H30O7S/c32-30-28-25(20-36-30)38-31-29(39-28)27(35-18-23-14-8-3-9-15-23)26(34-17-22-12-6-2-7-13-22)24(37-31)19-33-16-21-10-4-1-5-11-21/h1-15,24,26-27,29,31H,16-20H2/t24-,26-,27+,29+,31+/m1/s1
InChIKeySMODYRIXLLYXFX-PXMYPKIMSA-N
MW546.64 g/mol
LogP5.00
Rot. Bonds10

About (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one

(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one (PubChem CID 101249014) has the molecular formula C31H30O7S and a molecular weight of 546.64 g/mol. Its IUPAC name is (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one.

Molecular Properties

Compound Name(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one
PubChem CID101249014
Molecular FormulaC31H30O7S
Molecular Weight546.64 g/mol
Exact Mass546.17
IUPAC Name(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one
SMILESO=C1OCC2=C1S[C@@H]1[C@H](O2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H30O7S/c32-30-28-25(20-36-30)38-31-29(39-28)27(35-18-23-14-8-3-9-15-23)26(34-17-22-12-6-2-7-13-22)24(37-31)19-33-16-21-10-4-1-5-11-21/h1-15,24,26-27,29,31H,16-20H2/t24-,26-,27+,29+,31+/m1/s1
InChIKeySMODYRIXLLYXFX-PXMYPKIMSA-N
XLogP5.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one with MolForge

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Related Compounds

(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one
CID 101249013
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate
CID 101265063
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549

Frequently Asked Questions

What is the IUPAC name of (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one?
The IUPAC name of (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one (CID 101249014) is (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one.
What is the SMILES notation for (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one?
The canonical SMILES for (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one is O=C1OCC2=C1S[C@@H]1[C@H](O2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one?
The InChIKey is SMODYRIXLLYXFX-PXMYPKIMSA-N. The full InChI is InChI=1S/C31H30O7S/c32-30-28-25(20-36-30)38-31-29(39-28)27(35-18-23-14-8-3-9-15-23)26(34-17-22-12-6-2-7-13-22)24(37-31)19-33-16-21-10-4-1-5-11-21/h1-15,24,26-27,29,31H,16-20H2/t24-,26-,27+,29+,31+/m1/s1.
What are the key properties of (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one?
(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one has a molecular weight of 546.64 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one is sourced from PubChem (CID 101249014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).