ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol

C34H58N2O3S — CID 145498495

IUPACethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2ccccc2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)C.CC.CS
InChIInChI=1S/C31H48N2O3.C2H6.CH4S/c1-22(2)30(6,7)31(8,9)29(4,5)21-23(3)19-25-20-26(34)33(27(25)35)16-15-32-17-18-36-28(32)24-13-11-10-12-14-24;2*1-2/h10-14,22,25,28H,3,15-21H2,1-2,4-9H3;1-2H3;2H,1H3
InChIKeyHYJUCLRBAXTECR-UHFFFAOYSA-N
MW574.92 g/mol
LogP8.04
Rot. Bonds11

About ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol

ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol (PubChem CID 145498495) has the molecular formula C34H58N2O3S and a molecular weight of 574.92 g/mol. Its IUPAC name is ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol.

Molecular Properties

Compound Nameethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol
PubChem CID145498495
Molecular FormulaC34H58N2O3S
Molecular Weight574.92 g/mol
Exact Mass574.42
IUPAC Nameethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2ccccc2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)C.CC.CS
InChIInChI=1S/C31H48N2O3.C2H6.CH4S/c1-22(2)30(6,7)31(8,9)29(4,5)21-23(3)19-25-20-26(34)33(27(25)35)16-15-32-17-18-36-28(32)24-13-11-10-12-14-24;2*1-2/h10-14,22,25,28H,3,15-21H2,1-2,4-9H3;1-2H3;2H,1H3
InChIKeyHYJUCLRBAXTECR-UHFFFAOYSA-N
XLogP8.04
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol?
The IUPAC name of ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol (CID 145498495) is ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol.
What is the SMILES notation for ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol?
The canonical SMILES for ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol is C=C(CC1CC(=O)N(CCN2CCOC2c2ccccc2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)C.CC.CS.
What is the InChIKey of ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol?
The InChIKey is HYJUCLRBAXTECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O3.C2H6.CH4S/c1-22(2)30(6,7)31(8,9)29(4,5)21-23(3)19-25-20-26(34)33(27(25)35)16-15-32-17-18-36-28(32)24-13-11-10-12-14-24;2*1-2/h10-14,22,25,28H,3,15-21H2,1-2,4-9H3;1-2H3;2H,1H3.
What are the key properties of ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol?
ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol has a molecular weight of 574.92 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4,4,5,5,6,6,7-heptamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;methanethiol is sourced from PubChem (CID 145498495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).