(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene

C38H36O4S — CID 118715649

IUPAC(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
SMILESc1ccc(COC[C@H]2O[C@@H]3c4c(ccc5ccccc45)SC[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C38H36O4S/c1-4-12-27(13-5-1)22-39-25-33-38(41-24-29-16-8-3-9-17-29)37(40-23-28-14-6-2-7-15-28)32-26-43-34-21-20-30-18-10-11-19-31(30)35(34)36(32)42-33/h1-21,32-33,36-38H,22-26H2/t32-,33+,36-,37+,38+/m0/s1
InChIKeyHITLFRHJPIKEKP-OHUDMPNRSA-N
MW588.77 g/mol
LogP8.39
Rot. Bonds10

About (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene

(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene (PubChem CID 118715649) has the molecular formula C38H36O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene.

Molecular Properties

Compound Name(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
PubChem CID118715649
Molecular FormulaC38H36O4S
Molecular Weight588.77 g/mol
Exact Mass588.23
IUPAC Name(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
SMILESc1ccc(COC[C@H]2O[C@@H]3c4c(ccc5ccccc45)SC[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C38H36O4S/c1-4-12-27(13-5-1)22-39-25-33-38(41-24-29-16-8-3-9-17-29)37(40-23-28-14-6-2-7-15-28)32-26-43-34-21-20-30-18-10-11-19-31(30)35(34)36(32)42-33/h1-21,32-33,36-38H,22-26H2/t32-,33+,36-,37+,38+/m0/s1
InChIKeyHITLFRHJPIKEKP-OHUDMPNRSA-N
XLogP8.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene with MolForge

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Related Compounds

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(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
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(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
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(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
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(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
The IUPAC name of (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene (CID 118715649) is (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene.
What is the SMILES notation for (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
The canonical SMILES for (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene is c1ccc(COC[C@H]2O[C@@H]3c4c(ccc5ccccc45)SC[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
The InChIKey is HITLFRHJPIKEKP-OHUDMPNRSA-N. The full InChI is InChI=1S/C38H36O4S/c1-4-12-27(13-5-1)22-39-25-33-38(41-24-29-16-8-3-9-17-29)37(40-23-28-14-6-2-7-15-28)32-26-43-34-21-20-30-18-10-11-19-31(30)35(34)36(32)42-33/h1-21,32-33,36-38H,22-26H2/t32-,33+,36-,37+,38+/m0/s1.
What are the key properties of (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene has a molecular weight of 588.77 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene is sourced from PubChem (CID 118715649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).