(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate

C24H28O4S — CID 19877237

IUPAC(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate
SMILESCCC1(OC(C)=O)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1
InChIInChI=1S/C24H28O4S/c1-3-23(28-18(2)25)16-26-24(27-17-23)14-21(19-10-6-4-7-11-19)29-22(15-24)20-12-8-5-9-13-20/h4-13,21-22H,3,14-17H2,1-2H3
InChIKeyRLTCQMFJFFQDGP-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.45
Rot. Bonds4

About (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate

(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate (PubChem CID 19877237) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate.

Molecular Properties

Compound Name(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate
PubChem CID19877237
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate
SMILESCCC1(OC(C)=O)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1
InChIInChI=1S/C24H28O4S/c1-3-23(28-18(2)25)16-26-24(27-17-23)14-21(19-10-6-4-7-11-19)29-22(15-24)20-12-8-5-9-13-20/h4-13,21-22H,3,14-17H2,1-2H3
InChIKeyRLTCQMFJFFQDGP-UHFFFAOYSA-N
XLogP5.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate?
The IUPAC name of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate (CID 19877237) is (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate.
What is the SMILES notation for (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate?
The canonical SMILES for (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate is CCC1(OC(C)=O)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1.
What is the InChIKey of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate?
The InChIKey is RLTCQMFJFFQDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4S/c1-3-23(28-18(2)25)16-26-24(27-17-23)14-21(19-10-6-4-7-11-19)29-22(15-24)20-12-8-5-9-13-20/h4-13,21-22H,3,14-17H2,1-2H3.
What are the key properties of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate?
(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate has a molecular weight of 412.55 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate is sourced from PubChem (CID 19877237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).