(2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide

C38H36O5S — CID 118715657

IUPAC(2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide
SMILESO=[S@]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2c1ccc1ccccc21
InChIInChI=1S/C38H36O5S/c39-44-26-32-36(35-31-19-11-10-18-30(31)20-21-34(35)44)43-33(25-40-22-27-12-4-1-5-13-27)38(42-24-29-16-8-3-9-17-29)37(32)41-23-28-14-6-2-7-15-28/h1-21,32-33,36-38H,22-26H2/t32-,33+,36-,37+,38+,44-/m0/s1
InChIKeyRPMFSTFFRKUCGW-XANTZFPTSA-N
MW604.77 g/mol
LogP7.40
Rot. Bonds10

About (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide

(2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide (PubChem CID 118715657) has the molecular formula C38H36O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide.

Molecular Properties

Compound Name(2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide
PubChem CID118715657
Molecular FormulaC38H36O5S
Molecular Weight604.77 g/mol
Exact Mass604.23
IUPAC Name(2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide
SMILESO=[S@]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2c1ccc1ccccc21
InChIInChI=1S/C38H36O5S/c39-44-26-32-36(35-31-19-11-10-18-30(31)20-21-34(35)44)43-33(25-40-22-27-12-4-1-5-13-27)38(42-24-29-16-8-3-9-17-29)37(32)41-23-28-14-6-2-7-15-28/h1-21,32-33,36-38H,22-26H2/t32-,33+,36-,37+,38+,44-/m0/s1
InChIKeyRPMFSTFFRKUCGW-XANTZFPTSA-N
XLogP7.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide?
The IUPAC name of (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide (CID 118715657) is (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide.
What is the SMILES notation for (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide?
The canonical SMILES for (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide is O=[S@]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]2c2c1ccc1ccccc21.
What is the InChIKey of (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide?
The InChIKey is RPMFSTFFRKUCGW-XANTZFPTSA-N. The full InChI is InChI=1S/C38H36O5S/c39-44-26-32-36(35-31-19-11-10-18-30(31)20-21-34(35)44)43-33(25-40-22-27-12-4-1-5-13-27)38(42-24-29-16-8-3-9-17-29)37(32)41-23-28-14-6-2-7-15-28/h1-21,32-33,36-38H,22-26H2/t32-,33+,36-,37+,38+,44-/m0/s1.
What are the key properties of (2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide?
(2S,4R,5S,6R,7S,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide has a molecular weight of 604.77 g/mol, XLogP of 7.40, 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,9S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9λ4-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene 9-oxide is sourced from PubChem (CID 118715657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).