(3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol

C23H28O4S — CID 19877236

IUPAC(3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol
SMILESCCC1(CO)COC2(CC(c3ccccc3)S(=O)C(c3ccccc3)C2)OC1
InChIInChI=1S/C23H28O4S/c1-2-22(15-24)16-26-23(27-17-22)13-20(18-9-5-3-6-10-18)28(25)21(14-23)19-11-7-4-8-12-19/h3-12,20-21,24H,2,13-17H2,1H3
InChIKeyOTMALZOZBRCKHH-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.14
Rot. Bonds4

About (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol

(3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol (PubChem CID 19877236) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol.

Molecular Properties

Compound Name(3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol
PubChem CID19877236
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name(3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol
SMILESCCC1(CO)COC2(CC(c3ccccc3)S(=O)C(c3ccccc3)C2)OC1
InChIInChI=1S/C23H28O4S/c1-2-22(15-24)16-26-23(27-17-22)13-20(18-9-5-3-6-10-18)28(25)21(14-23)19-11-7-4-8-12-19/h3-12,20-21,24H,2,13-17H2,1H3
InChIKeyOTMALZOZBRCKHH-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3s,5s)-3,5-Dibenzyl-3,5-bis(hydroxymethyl)-1-oxo-thian-4-ol
CID 474118
3,5-Dibenzyl-3,5-bis(hydroxymethyl)-1-oxo-thian-4-ol
CID 474478
3,5-Dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methyl-pentyl)-1-oxo-thian-4-ol
CID 474479
6-(6-Hydroxy-4-methyl-4-phenylhexyl)sulfinyl-3-methyl-3-phenylhexan-1-ol
CID 18752665
8-(8-Hydroxy-6-methyl-6-phenyloctyl)sulfinyl-3-methyl-3-phenyloctan-1-ol
CID 18752742
7-(7-Hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol
CID 18752799
(3-Ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl) acetate
CID 19877237
7,9-Diphenyl-1,4-dioxa-8-thiaspiro[4.5]-decane 8-oxide
CID 19877238
[8,10-Bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol
CID 19877239
(3-Ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate
CID 19877244
(3-Ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methanol
CID 19877247
(7,9-Diphenyl-1,4-dioxa-8-thiaspiro[4.5]decan-2-yl)methanol
CID 19877251

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol?
The IUPAC name of (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol (CID 19877236) is (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol.
What is the SMILES notation for (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol?
The canonical SMILES for (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol is CCC1(CO)COC2(CC(c3ccccc3)S(=O)C(c3ccccc3)C2)OC1.
What is the InChIKey of (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol?
The InChIKey is OTMALZOZBRCKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-2-22(15-24)16-26-23(27-17-22)13-20(18-9-5-3-6-10-18)28(25)21(14-23)19-11-7-4-8-12-19/h3-12,20-21,24H,2,13-17H2,1H3.
What are the key properties of (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol?
(3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol has a molecular weight of 400.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-9-oxo-8,10-diphenyl-1,5-dioxa-9λ4-thiaspiro[5.5]undecan-3-yl)methanol is sourced from PubChem (CID 19877236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).