ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate

C26H31NO6S — CID 58024203

IUPACethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate
SMILESCCOC(=O)C(CC1CCC2(CC1)OCCO2)c1ccc2c(c1)N(C)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H31NO6S/c1-3-31-25(28)20(16-18-10-12-26(13-11-18)32-14-15-33-26)19-8-9-24-22(17-19)27(2)21-6-4-5-7-23(21)34(24,29)30/h4-9,17-18,20H,3,10-16H2,1-2H3
InChIKeyAUAQMECIEQDIKL-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.57
Rot. Bonds5

About ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate

ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate (PubChem CID 58024203) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate
PubChem CID58024203
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Nameethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate
SMILESCCOC(=O)C(CC1CCC2(CC1)OCCO2)c1ccc2c(c1)N(C)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H31NO6S/c1-3-31-25(28)20(16-18-10-12-26(13-11-18)32-14-15-33-26)19-8-9-24-22(17-19)27(2)21-6-4-5-7-23(21)34(24,29)30/h4-9,17-18,20H,3,10-16H2,1-2H3
InChIKeyAUAQMECIEQDIKL-UHFFFAOYSA-N
XLogP4.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate?
The IUPAC name of ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate (CID 58024203) is ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate is CCOC(=O)C(CC1CCC2(CC1)OCCO2)c1ccc2c(c1)N(C)c1ccccc1S2(=O)=O.
What is the InChIKey of ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate?
The InChIKey is AUAQMECIEQDIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-3-31-25(28)20(16-18-10-12-26(13-11-18)32-14-15-33-26)19-8-9-24-22(17-19)27(2)21-6-4-5-7-23(21)34(24,29)30/h4-9,17-18,20H,3,10-16H2,1-2H3.
What are the key properties of ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate?
ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate has a molecular weight of 485.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(10-methyl-5,5-dioxophenothiazin-2-yl)propanoate is sourced from PubChem (CID 58024203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).