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

C35H50O4S — CID 19877228

IUPAC(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(CC)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1
InChIInChI=1S/C35H50O4S/c1-3-5-6-7-8-9-10-11-18-23-33(36)37-26-34(4-2)27-38-35(39-28-34)24-31(29-19-14-12-15-20-29)40-32(25-35)30-21-16-13-17-22-30/h12-17,19-22,31-32H,3-11,18,23-28H2,1-2H3
InChIKeyVOGUIDOIIXFBLM-UHFFFAOYSA-N
MW566.85 g/mol
LogP9.60
Rot. Bonds15

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

(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate (PubChem CID 19877228) has the molecular formula C35H50O4S and a molecular weight of 566.85 g/mol. Its IUPAC name is (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate.

Molecular Properties

Compound Name(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate
PubChem CID19877228
Molecular FormulaC35H50O4S
Molecular Weight566.85 g/mol
Exact Mass566.34
IUPAC Name(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(CC)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1
InChIInChI=1S/C35H50O4S/c1-3-5-6-7-8-9-10-11-18-23-33(36)37-26-34(4-2)27-38-35(39-28-34)24-31(29-19-14-12-15-20-29)40-32(25-35)30-21-16-13-17-22-30/h12-17,19-22,31-32H,3-11,18,23-28H2,1-2H3
InChIKeyVOGUIDOIIXFBLM-UHFFFAOYSA-N
XLogP9.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 59.60
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 dodecanoate?
The IUPAC name of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate (CID 19877228) is (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate.
What is the SMILES notation for (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate?
The canonical SMILES for (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate is CCCCCCCCCCCC(=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 dodecanoate?
The InChIKey is VOGUIDOIIXFBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O4S/c1-3-5-6-7-8-9-10-11-18-23-33(36)37-26-34(4-2)27-38-35(39-28-34)24-31(29-19-14-12-15-20-29)40-32(25-35)30-21-16-13-17-22-30/h12-17,19-22,31-32H,3-11,18,23-28H2,1-2H3.
What are the key properties of (3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate?
(3-ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl dodecanoate has a molecular weight of 566.85 g/mol, XLogP of 9.60, 15 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 dodecanoate is sourced from PubChem (CID 19877228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).