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

C29H38O4S — CID 19877244

IUPAC(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate
SMILESCCCCCC(=O)OCC1(CC)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1
InChIInChI=1S/C29H38O4S/c1-3-5-8-17-27(30)31-20-28(4-2)21-32-29(33-22-28)18-25(23-13-9-6-10-14-23)34-26(19-29)24-15-11-7-12-16-24/h6-7,9-16,25-26H,3-5,8,17-22H2,1-2H3
InChIKeyKTUIOOJCJJFSDZ-UHFFFAOYSA-N
MW482.69 g/mol
LogP7.26
Rot. Bonds9

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

(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate (PubChem CID 19877244) has the molecular formula C29H38O4S and a molecular weight of 482.69 g/mol. Its IUPAC name is (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate.

Molecular Properties

Compound Name(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate
PubChem CID19877244
Molecular FormulaC29H38O4S
Molecular Weight482.69 g/mol
Exact Mass482.25
IUPAC Name(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate
SMILESCCCCCC(=O)OCC1(CC)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1
InChIInChI=1S/C29H38O4S/c1-3-5-8-17-27(30)31-20-28(4-2)21-32-29(33-22-28)18-25(23-13-9-6-10-14-23)34-26(19-29)24-15-11-7-12-16-24/h6-7,9-16,25-26H,3-5,8,17-22H2,1-2H3
InChIKeyKTUIOOJCJJFSDZ-UHFFFAOYSA-N
XLogP7.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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)methyl hexanoate?
The IUPAC name of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate (CID 19877244) is (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate.
What is the SMILES notation for (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate?
The canonical SMILES for (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate is CCCCCC(=O)OCC1(CC)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)methyl hexanoate?
The InChIKey is KTUIOOJCJJFSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4S/c1-3-5-8-17-27(30)31-20-28(4-2)21-32-29(33-22-28)18-25(23-13-9-6-10-14-23)34-26(19-29)24-15-11-7-12-16-24/h6-7,9-16,25-26H,3-5,8,17-22H2,1-2H3.
What are the key properties of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate?
(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate has a molecular weight of 482.69 g/mol, XLogP of 7.26, 9 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)methyl hexanoate is sourced from PubChem (CID 19877244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).