(8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane

C30H34O4S2 — CID 11497329

IUPAC(8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane
SMILESc1ccc(COC[C@H]2OC3(C[C@@H](OCc4ccccc4)[C@@H]2OCc2ccccc2)SCCCS3)cc1
InChIInChI=1S/C30H34O4S2/c1-4-11-24(12-5-1)20-31-23-28-29(33-22-26-15-8-3-9-16-26)27(32-21-25-13-6-2-7-14-25)19-30(34-28)35-17-10-18-36-30/h1-9,11-16,27-29H,10,17-23H2/t27-,28-,29+/m1/s1
InChIKeyYIFQOCSZBPDUCQ-NLDZOOGBSA-N
MW522.73 g/mol
LogP6.69
Rot. Bonds10

About (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane

(8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane (PubChem CID 11497329) has the molecular formula C30H34O4S2 and a molecular weight of 522.73 g/mol. Its IUPAC name is (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane.

Molecular Properties

Compound Name(8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane
PubChem CID11497329
Molecular FormulaC30H34O4S2
Molecular Weight522.73 g/mol
Exact Mass522.19
IUPAC Name(8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane
SMILESc1ccc(COC[C@H]2OC3(C[C@@H](OCc4ccccc4)[C@@H]2OCc2ccccc2)SCCCS3)cc1
InChIInChI=1S/C30H34O4S2/c1-4-11-24(12-5-1)20-31-23-28-29(33-22-26-15-8-3-9-16-26)27(32-21-25-13-6-2-7-14-25)19-30(34-28)35-17-10-18-36-30/h1-9,11-16,27-29H,10,17-23H2/t27-,28-,29+/m1/s1
InChIKeyYIFQOCSZBPDUCQ-NLDZOOGBSA-N
XLogP6.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane?
The IUPAC name of (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane (CID 11497329) is (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane.
What is the SMILES notation for (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane?
The canonical SMILES for (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane is c1ccc(COC[C@H]2OC3(C[C@@H](OCc4ccccc4)[C@@H]2OCc2ccccc2)SCCCS3)cc1.
What is the InChIKey of (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane?
The InChIKey is YIFQOCSZBPDUCQ-NLDZOOGBSA-N. The full InChI is InChI=1S/C30H34O4S2/c1-4-11-24(12-5-1)20-31-23-28-29(33-22-26-15-8-3-9-16-26)27(32-21-25-13-6-2-7-14-25)19-30(34-28)35-17-10-18-36-30/h1-9,11-16,27-29H,10,17-23H2/t27-,28-,29+/m1/s1.
What are the key properties of (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane?
(8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane has a molecular weight of 522.73 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane is sourced from PubChem (CID 11497329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).